[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride

C93H111ClF2N16O8 — CID 175794127

IUPAC[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride
SMILESCc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCC[C@H](N(Cc6ccc(NC(=O)OC(C)(C)C)cc6)C(=O)O)C5)c(F)cc4c3=O)C2)cn1.Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCC[C@H](OC(=O)NCc6ccc(N)cc6)C5)c(F)cc4c3=O)C2)cn1.Cl
InChIInChI=1S/C49H59FN8O5.C44H51FN8O3.ClH/c1-32-10-15-39(25-52-32)54-20-6-8-40(30-54)56(26-35-18-19-51-33(2)22-35)28-36-29-57(38-16-17-38)44-24-45(43(50)23-42(44)46(36)59)55-21-7-9-41(31-55)58(48(61)62)27-34-11-13-37(14-12-34)53-47(60)63-49(3,4)5;1-29-7-12-36(23-48-29)50-17-3-5-37(27-50)52(24-32-15-16-47-30(2)19-32)25-33-26-53(35-13-14-35)41-21-42(40(45)20-39(41)43(33)54)51-18-4-6-38(28-51)56-44(55)49-22-31-8-10-34(46)11-9-31;/h10-15,18-19,22-25,29,38,40-41H,6-9,16-17,20-21,26-28,30-31H2,1-5H3,(H,53,60)(H,61,62);7-12,15-16,19-21,23,26,35,37-38H,3-6,13-14,17-18,22,24-25,27-28,46H2,1-2H3,(H,49,55);1H/t40-,41-;37-,38-;/m00./s1
InChIKeyCDYPALKHUVPNLE-LJKYHZTFSA-N
MW1654.46 g/mol
LogP16.50
Rot. Bonds23

About [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride

[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride (PubChem CID 175794127) has the molecular formula C93H111ClF2N16O8 and a molecular weight of 1654.46 g/mol. Its IUPAC name is [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride.

Molecular Properties

Compound Name[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride
PubChem CID175794127
Molecular FormulaC93H111ClF2N16O8
Molecular Weight1654.46 g/mol
Exact Mass1652.84
IUPAC Name[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride
SMILESCc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCC[C@H](N(Cc6ccc(NC(=O)OC(C)(C)C)cc6)C(=O)O)C5)c(F)cc4c3=O)C2)cn1.Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCC[C@H](OC(=O)NCc6ccc(N)cc6)C5)c(F)cc4c3=O)C2)cn1.Cl
InChIInChI=1S/C49H59FN8O5.C44H51FN8O3.ClH/c1-32-10-15-39(25-52-32)54-20-6-8-40(30-54)56(26-35-18-19-51-33(2)22-35)28-36-29-57(38-16-17-38)44-24-45(43(50)23-42(44)46(36)59)55-21-7-9-41(31-55)58(48(61)62)27-34-11-13-37(14-12-34)53-47(60)63-49(3,4)5;1-29-7-12-36(23-48-29)50-17-3-5-37(27-50)52(24-32-15-16-47-30(2)19-32)25-33-26-53(35-13-14-35)41-21-42(40(45)20-39(41)43(33)54)51-18-4-6-38(28-51)56-44(55)49-22-31-8-10-34(46)11-9-31;/h10-15,18-19,22-25,29,38,40-41H,6-9,16-17,20-21,26-28,30-31H2,1-5H3,(H,53,60)(H,61,62);7-12,15-16,19-21,23,26,35,37-38H,3-6,13-14,17-18,22,24-25,27-28,46H2,1-2H3,(H,49,55);1H/t40-,41-;37-,38-;/m00./s1
InChIKeyCDYPALKHUVPNLE-LJKYHZTFSA-N
XLogP16.50
TPSA258.22 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds23
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001654.46
LogP ≤ 516.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride with MolForge

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Related Compounds

1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidine-4-carboxylic acid
CID 156752678
7-[(3R)-3-aminopyrrolidin-1-yl]-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride
CID 164852571
butyl N-[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]pyrrolidin-3-yl]carbamate
CID 175804197
1-cyclopropyl-6-fluoro-7-[(3R)-3-hydroxypyrrolidin-1-yl]-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]quinolin-4-one;hydrochloride
CID 164852568
7-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-4,7-diazaspiro[2.5]octane-4-carboxylic acid
CID 175201810
5-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carbaldehyde;ethane;2-methoxy-2-methylpropane
CID 156752726
methyl N-[2-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]oxyethyl]carbamate
CID 175855487
7-amino-3-[[(2-amino-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1-cyclopropyl-6-fluoroquinolin-4-one
CID 167364040
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-1,8-naphthyridin-4-one
CID 155388648
3-[(3S)-3-[(7-chloro-1-cyclopropyl-6-fluoro-4-oxoquinolin-3-yl)methyl-[(2-methyl-4-pyridinyl)methyl]amino]piperidin-1-yl]pyridine-2-carboxylic acid
CID 175794104
7-chloro-1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-pyridin-3-ylpiperidin-3-yl]amino]methyl]quinolin-4-one;sulfane
CID 167591991
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-methylpropanamide;tert-butyl formate;1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methylamino]methyl]-7-pyrrolidin-1-ylquinolin-4-one;2-methyl-5-piperidin-1-ylpyridine
CID 156752719

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride?
The IUPAC name of [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride (CID 175794127) is [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride.
What is the SMILES notation for [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride?
The canonical SMILES for [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride is Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCC[C@H](N(Cc6ccc(NC(=O)OC(C)(C)C)cc6)C(=O)O)C5)c(F)cc4c3=O)C2)cn1.Cc1ccc(N2CCC[C@H](N(Cc3ccnc(C)c3)Cc3cn(C4CC4)c4cc(N5CCC[C@H](OC(=O)NCc6ccc(N)cc6)C5)c(F)cc4c3=O)C2)cn1.Cl.
What is the InChIKey of [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride?
The InChIKey is CDYPALKHUVPNLE-LJKYHZTFSA-N. The full InChI is InChI=1S/C49H59FN8O5.C44H51FN8O3.ClH/c1-32-10-15-39(25-52-32)54-20-6-8-40(30-54)56(26-35-18-19-51-33(2)22-35)28-36-29-57(38-16-17-38)44-24-45(43(50)23-42(44)46(36)59)55-21-7-9-41(31-55)58(48(61)62)27-34-11-13-37(14-12-34)53-47(60)63-49(3,4)5;1-29-7-12-36(23-48-29)50-17-3-5-37(27-50)52(24-32-15-16-47-30(2)19-32)25-33-26-53(35-13-14-35)41-21-42(40(45)20-39(41)43(33)54)51-18-4-6-38(28-51)56-44(55)49-22-31-8-10-34(46)11-9-31;/h10-15,18-19,22-25,29,38,40-41H,6-9,16-17,20-21,26-28,30-31H2,1-5H3,(H,53,60)(H,61,62);7-12,15-16,19-21,23,26,35,37-38H,3-6,13-14,17-18,22,24-25,27-28,46H2,1-2H3,(H,49,55);1H/t40-,41-;37-,38-;/m00./s1.
What are the key properties of [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride?
[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride has a molecular weight of 1654.46 g/mol, XLogP of 16.50, 23 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl] N-[(4-aminophenyl)methyl]carbamate;[(3S)-1-[1-cyclopropyl-6-fluoro-3-[[(2-methyl-4-pyridinyl)methyl-[(3S)-1-(6-methyl-3-pyridinyl)piperidin-3-yl]amino]methyl]-4-oxoquinolin-7-yl]piperidin-3-yl]-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]methyl]carbamic acid;hydrochloride is sourced from PubChem (CID 175794127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).