benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate

C38H42F3N7O6 — CID 86726901

IUPACbenzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C38H42F3N7O6/c1-37(2,3)54-36(51)43-27-18-26(38(39,40)41)21-48(22-27)32-11-12-42-20-31(32)45-34(49)33-30(46-35(50)53-23-24-7-5-4-6-8-24)17-25-9-10-28(19-29(25)44-33)47-13-15-52-16-14-47/h4-12,17,19-20,26-27H,13-16,18,21-23H2,1-3H3,(H,43,51)(H,45,49)(H,46,50)/t26-,27+/m1/s1
InChIKeyITQHHSAMGVTLPB-SXOMAYOGSA-N
MW749.79 g/mol
LogP6.75
Rot. Bonds8

About benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate

benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate (PubChem CID 86726901) has the molecular formula C38H42F3N7O6 and a molecular weight of 749.79 g/mol. Its IUPAC name is benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
PubChem CID86726901
Molecular FormulaC38H42F3N7O6
Molecular Weight749.79 g/mol
Exact Mass749.31
IUPAC Namebenzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1
InChIInChI=1S/C38H42F3N7O6/c1-37(2,3)54-36(51)43-27-18-26(38(39,40)41)21-48(22-27)32-11-12-42-20-31(32)45-34(49)33-30(46-35(50)53-23-24-7-5-4-6-8-24)17-25-9-10-28(19-29(25)44-33)47-13-15-52-16-14-47/h4-12,17,19-20,26-27H,13-16,18,21-23H2,1-3H3,(H,43,51)(H,45,49)(H,46,50)/t26-,27+/m1/s1
InChIKeyITQHHSAMGVTLPB-SXOMAYOGSA-N
XLogP6.75
TPSA147.25 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.79
LogP ≤ 56.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate with MolForge

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Related Compounds

Palinavir
CID 72981
N-{4-[(3S,5R)-3-Amino-5-methylpiperidin-1-yl]pyridin-3-yl}-7-morpholin-4-ylquinoline-2-carboxamide
CID 118646894
US9580418, Example 27
CID 118646901
N-[(1S)-1-[[(1S,2R)-1-benzyl-3-[(2S,4R)-2-(tert-butylcarbamoyl)-4-(2-pyridylmethoxy)-1-piperidyl]-2-hydroxy-propyl]carbamoyl]-2-methyl-propyl]quinoline-2-carboxamide
CID 503206
N-[1-[[4-[2-(tert-butylcarbamoyl)-4-(pyridin-4-ylmethoxy)piperidin-1-yl]-1,1,1-trifluoro-3-hydroxybutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]quinoline-2-carboxamide
CID 11331411
tert-butyl N-[(2R)-1-[[(2S)-4-[bis[2-(phenacylamino)ethyl]amino]-1,4-dioxo-1-[[(2S)-1-oxo-1-(quinolin-3-ylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-yl]amino]butan-2-yl]amino]-1-oxo-3-phenylmethoxypropan-2-yl]carbamate
CID 59367014
[(3S,5S)-5-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 68187583
[(3S,5S)-5-amino-1-[3-[[3-amino-6-[2-fluoro-5-(methylcarbamoyl)phenyl]pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 68187681
[[4-[5-(2-Acetamidoethylcarbamoyl)-3-phenyl-1,6-naphthyridin-2-yl]phenyl]-aminomethyl] 2,2,2-trifluoroacetate
CID 68379545
[5-Amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)pyridine-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl] benzoate
CID 77420753
3-({[3-[(tert-Butoxycarbonyl)amino]-6-(2,6-difluorophenyl)-5-fluoropyridin-2-yl]carbonyl}amino)-4-{(3S,5R)-3-[(tert-butoxycarbonyl)amino]-5-methylpiperidin-1-yl}-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl acetate
CID 86726751
Benzyl [(3S)-1-(3-{[(3-{[(benzyloxy)carbonyl]amino}-6-fluoro-7-vinylquinolin-2-yl)carbonyl]amino}pyridin-4-yl)piperidin-3-yl]carbamate
CID 86726866

Frequently Asked Questions

What is the IUPAC name of benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate (CID 86726901) is benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@@H](C(F)(F)F)CN(c2ccncc2NC(=O)c2nc3cc(N4CCOCC4)ccc3cc2NC(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate?
The InChIKey is ITQHHSAMGVTLPB-SXOMAYOGSA-N. The full InChI is InChI=1S/C38H42F3N7O6/c1-37(2,3)54-36(51)43-27-18-26(38(39,40)41)21-48(22-27)32-11-12-42-20-31(32)45-34(49)33-30(46-35(50)53-23-24-7-5-4-6-8-24)17-25-9-10-28(19-29(25)44-33)47-13-15-52-16-14-47/h4-12,17,19-20,26-27H,13-16,18,21-23H2,1-3H3,(H,43,51)(H,45,49)(H,46,50)/t26-,27+/m1/s1.
What are the key properties of benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate?
benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate has a molecular weight of 749.79 g/mol, XLogP of 6.75, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate is sourced from PubChem (CID 86726901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).