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

C39H45F3N8O5 — CID 86726907

IUPACbenzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESCN1CCN(c2ccc3cc(NC(=O)OCc4ccccc4)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C39H45F3N8O5/c1-38(2,3)55-37(53)44-28-19-27(39(40,41)42)22-50(23-28)33-12-13-43-21-32(33)46-35(51)34-31(47-36(52)54-24-25-8-6-5-7-9-25)18-26-10-11-29(20-30(26)45-34)49-16-14-48(4)15-17-49/h5-13,18,20-21,27-28H,14-17,19,22-24H2,1-4H3,(H,44,53)(H,46,51)(H,47,52)/t27-,28+/m1/s1
InChIKeyVIZPNDKZZBAXFD-IZLXSDGUSA-N
MW762.83 g/mol
LogP6.66
Rot. Bonds8

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

benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (PubChem CID 86726907) has the molecular formula C39H45F3N8O5 and a molecular weight of 762.83 g/mol. Its IUPAC name is benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
PubChem CID86726907
Molecular FormulaC39H45F3N8O5
Molecular Weight762.83 g/mol
Exact Mass762.35
IUPAC Namebenzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESCN1CCN(c2ccc3cc(NC(=O)OCc4ccccc4)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1
InChIInChI=1S/C39H45F3N8O5/c1-38(2,3)55-37(53)44-28-19-27(39(40,41)42)22-50(23-28)33-12-13-43-21-32(33)46-35(51)34-31(47-36(52)54-24-25-8-6-5-7-9-25)18-26-10-11-29(20-30(26)45-34)49-16-14-48(4)15-17-49/h5-13,18,20-21,27-28H,14-17,19,22-24H2,1-4H3,(H,44,53)(H,46,51)(H,47,52)/t27-,28+/m1/s1
InChIKeyVIZPNDKZZBAXFD-IZLXSDGUSA-N
XLogP6.66
TPSA141.26 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.83
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

tert-butyl N-[(3S,5R)-5-methyl-1-[3-[[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 86726905
benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-piperazin-1-ylquinolin-3-yl]carbamate
CID 144668452
[2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamic acid
CID 90279653
[7-bromo-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamic acid
CID 90279618
benzyl N-[2-[[4-[(3S,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-morpholin-4-ylquinolin-3-yl]carbamate
CID 86726893
benzyl N-[2-[[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(1,2,3,6-tetrahydropyridin-4-yl)quinolin-3-yl]carbamate
CID 144668435
3-amino-N-[4-[(3R,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]-7-(4-methylpiperazin-1-yl)quinoline-2-carboxamide
CID 90280923
tert-butyl 2-[(3R,5R)-5-methyl-1-[3-[2-[7-(4-methylpiperazin-1-yl)-3-(phenylmethoxycarbonylamino)quinolin-2-yl]-2-oxoethyl]-4-pyridinyl]piperidin-3-yl]acetate
CID 159979567
tert-butyl N-[(3R,4S,5S)-4-(methoxycarbonylamino)-5-methyl-1-[3-[[7-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 86726970
benzyl N-[2-[[4-(3-amino-5-methylpiperidin-1-yl)-3-pyridinyl]carbamoyl]-7-(3-oxopiperazin-1-yl)quinolin-3-yl]carbamate
CID 123329599
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(2-oxopiperidin-1-yl)quinolin-3-yl]carbamate
CID 86726938
benzyl N-[2-[[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]carbamoyl]-7-(3-oxomorpholin-4-yl)quinolin-3-yl]carbamate
CID 86726943

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (CID 86726907) is benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is CN1CCN(c2ccc3cc(NC(=O)OCc4ccccc4)c(C(=O)Nc4cnccc4N4C[C@@H](NC(=O)OC(C)(C)C)C[C@@H](C(F)(F)F)C4)nc3c2)CC1.
What is the InChIKey of benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The InChIKey is VIZPNDKZZBAXFD-IZLXSDGUSA-N. The full InChI is InChI=1S/C39H45F3N8O5/c1-38(2,3)55-37(53)44-28-19-27(39(40,41)42)22-50(23-28)33-12-13-43-21-32(33)46-35(51)34-31(47-36(52)54-24-25-8-6-5-7-9-25)18-26-10-11-29(20-30(26)45-34)49-16-14-48(4)15-17-49/h5-13,18,20-21,27-28H,14-17,19,22-24H2,1-4H3,(H,44,53)(H,46,51)(H,47,52)/t27-,28+/m1/s1.
What are the key properties of benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate has a molecular weight of 762.83 g/mol, XLogP of 6.66, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-(4-methylpiperazin-1-yl)-2-[[4-[(3S,5R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(trifluoromethyl)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is sourced from PubChem (CID 86726907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).