benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

C38H35FN6O5 — CID 123638341

IUPACbenzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESC=Cc1cc2nc(C(=O)Nc3cnccc3N3CCCC(NC(=O)OCc4ccccc4)C3)c(NC(=O)OCc3ccccc3)cc2cc1F
InChIInChI=1S/C38H35FN6O5/c1-2-27-19-31-28(18-30(27)39)20-32(44-38(48)50-24-26-12-7-4-8-13-26)35(42-31)36(46)43-33-21-40-16-15-34(33)45-17-9-14-29(22-45)41-37(47)49-23-25-10-5-3-6-11-25/h2-8,10-13,15-16,18-21,29H,1,9,14,17,22-24H2,(H,41,47)(H,43,46)(H,44,48)
InChIKeyLZOABOJGTSAGLF-UHFFFAOYSA-N
MW674.73 g/mol
LogP7.31
Rot. Bonds10

About benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate

benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (PubChem CID 123638341) has the molecular formula C38H35FN6O5 and a molecular weight of 674.73 g/mol. Its IUPAC name is benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
PubChem CID123638341
Molecular FormulaC38H35FN6O5
Molecular Weight674.73 g/mol
Exact Mass674.27
IUPAC Namebenzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate
SMILESC=Cc1cc2nc(C(=O)Nc3cnccc3N3CCCC(NC(=O)OCc4ccccc4)C3)c(NC(=O)OCc3ccccc3)cc2cc1F
InChIInChI=1S/C38H35FN6O5/c1-2-27-19-31-28(18-30(27)39)20-32(44-38(48)50-24-26-12-7-4-8-13-26)35(42-31)36(46)43-33-21-40-16-15-34(33)45-17-9-14-29(22-45)41-37(47)49-23-25-10-5-3-6-11-25/h2-8,10-13,15-16,18-21,29H,1,9,14,17,22-24H2,(H,41,47)(H,43,46)(H,44,48)
InChIKeyLZOABOJGTSAGLF-UHFFFAOYSA-N
XLogP7.31
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.73
LogP ≤ 57.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Antrafenine
CID 68723
ethyl 4-[3-[5-oxo-4-(quinolin-5-ylamino)-7,8-dihydro-6H-1,6-naphthyridin-2-yl]phenyl]benzoate
CID 53492819
benzyl N-[(2S)-4-methyl-1-{3-[(2S)-4-methyl-2-(quinolin-7-ylformamido)pentanamido]-4-oxopyrrolidin-1-yl}pentan-2-yl]carbamate
CID 10722309
2-[4-(6-Fluoro-2-oxo-4H-benzo[d][1,3]oxazin-1-yl)-piperidin-1-yl]-N-quinolin-6-yl-acetamide
CID 10025916
methyl N-[(1S,2R,4R,6S)-2-amino-4-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-6-methylcyclohexyl]carbamate
CID 91937653
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-[4-(ethoxymethyl)-2,6-difluorophenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937654
(Z-L-Am7(S-)-QA)2 (4)
CID 91937719
[3-(Acridin-9-ylamino)-5-(ethoxycarbonylamino)phenyl]methyl 4-[[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrrol-3-yl]amino]-4-oxobutanoate
CID 10349582
1-[1-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 44279260
N-[[1-methyl-6-[4-(2-oxo-4H-3,1-benzoxazin-1-yl)piperidine-1-carbonyl]indol-2-yl]methyl]-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 44279980
benzyl N-[1-oxo-7-[[7-oxo-6-(phenylmethoxycarbonylamino)-7-(quinolin-8-ylamino)heptyl]disulfanyl]-1-(quinolin-8-ylamino)heptan-2-yl]carbamate
CID 155551891
US9920032, Example 168
CID 126738977

Frequently Asked Questions

What is the IUPAC name of benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The IUPAC name of benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate (CID 123638341) is benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate.
What is the SMILES notation for benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The canonical SMILES for benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is C=Cc1cc2nc(C(=O)Nc3cnccc3N3CCCC(NC(=O)OCc4ccccc4)C3)c(NC(=O)OCc3ccccc3)cc2cc1F.
What is the InChIKey of benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
The InChIKey is LZOABOJGTSAGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35FN6O5/c1-2-27-19-31-28(18-30(27)39)20-32(44-38(48)50-24-26-12-7-4-8-13-26)35(42-31)36(46)43-33-21-40-16-15-34(33)45-17-9-14-29(22-45)41-37(47)49-23-25-10-5-3-6-11-25/h2-8,10-13,15-16,18-21,29H,1,9,14,17,22-24H2,(H,41,47)(H,43,46)(H,44,48).
What are the key properties of benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate?
benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate has a molecular weight of 674.73 g/mol, XLogP of 7.31, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[7-ethenyl-6-fluoro-2-[[4-[3-(phenylmethoxycarbonylamino)piperidin-1-yl]-3-pyridinyl]carbamoyl]quinolin-3-yl]carbamate is sourced from PubChem (CID 123638341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).