[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid

C31H29FN6O5 — CID 90279700

IUPAC[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid
SMILESC=Cc1cc2nc(C(=O)Nc3cnccc3N3CCC[C@H](NC(=O)O)C3)c(NC(=O)OCc3ccccc3)cc2cc1F
InChIInChI=1S/C31H29FN6O5/c1-2-20-14-24-21(13-23(20)32)15-25(37-31(42)43-18-19-7-4-3-5-8-19)28(35-24)29(39)36-26-16-33-11-10-27(26)38-12-6-9-22(17-38)34-30(40)41/h2-5,7-8,10-11,13-16,22,34H,1,6,9,12,17-18H2,(H,36,39)(H,37,42)(H,40,41)/t22-/m0/s1
InChIKeyFHRKTEPRODJBIL-QFIPXVFZSA-N
MW584.61 g/mol
LogP5.65
Rot. Bonds8

About [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid

[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid (PubChem CID 90279700) has the molecular formula C31H29FN6O5 and a molecular weight of 584.61 g/mol. Its IUPAC name is [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid
PubChem CID90279700
Molecular FormulaC31H29FN6O5
Molecular Weight584.61 g/mol
Exact Mass584.22
IUPAC Name[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid
SMILESC=Cc1cc2nc(C(=O)Nc3cnccc3N3CCC[C@H](NC(=O)O)C3)c(NC(=O)OCc3ccccc3)cc2cc1F
InChIInChI=1S/C31H29FN6O5/c1-2-20-14-24-21(13-23(20)32)15-25(37-31(42)43-18-19-7-4-3-5-8-19)28(35-24)29(39)36-26-16-33-11-10-27(26)38-12-6-9-22(17-38)34-30(40)41/h2-5,7-8,10-11,13-16,22,34H,1,6,9,12,17-18H2,(H,36,39)(H,37,42)(H,40,41)/t22-/m0/s1
InChIKeyFHRKTEPRODJBIL-QFIPXVFZSA-N
XLogP5.65
TPSA145.78 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 55.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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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-[(3R,4S,5S)-3-amino-1-[3-[[6-[2,6-difluoro-4-(4-hydroxyoxan-4-yl)phenyl]-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 91937628
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
1-[1-(1H-pyrrolo[3,2-b]pyridine-5-carbonyl)piperidin-4-yl]-4H-3,1-benzoxazin-2-one
CID 44279260
US9920032, Example 168
CID 126738977
3-Quinolinecarboxylic acid, 4-((2-((dipropylamino)-1-methyl-2-oxoethyl)amino)-7-(trifluoromethyl)-, ethyl ester, (+-)-
CID 3080175
Benzoic acid, 2-((7-(trifluoromethyl)-4-quinolinyl)amino)-, 2-(4-(3-(trifluoromethyl)phenyl)-1-piperazinyl)ethyl ester, dihydrochloride
CID 3043244
Piperazineethanol, 4-phenyl-, N-(7-trifluoromethyl-4-quinolyl)anthranilate, dihydrochloride
CID 3043657
2-[4-[3,5-Bis(trifluoromethyl)phenyl]piperazin-1-yl]ethyl 2-[[7-(trifluoromethyl)quinolin-4-yl]amino]benzoate
CID 3043260

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid?
The IUPAC name of [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid (CID 90279700) is [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid.
What is the SMILES notation for [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid?
The canonical SMILES for [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid is C=Cc1cc2nc(C(=O)Nc3cnccc3N3CCC[C@H](NC(=O)O)C3)c(NC(=O)OCc3ccccc3)cc2cc1F.
What is the InChIKey of [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid?
The InChIKey is FHRKTEPRODJBIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H29FN6O5/c1-2-20-14-24-21(13-23(20)32)15-25(37-31(42)43-18-19-7-4-3-5-8-19)28(35-24)29(39)36-26-16-33-11-10-27(26)38-12-6-9-22(17-38)34-30(40)41/h2-5,7-8,10-11,13-16,22,34H,1,6,9,12,17-18H2,(H,36,39)(H,37,42)(H,40,41)/t22-/m0/s1.
What are the key properties of [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid?
[(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid has a molecular weight of 584.61 g/mol, XLogP of 5.65, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[3-[[7-ethenyl-6-fluoro-3-(phenylmethoxycarbonylamino)quinoline-2-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamic acid is sourced from PubChem (CID 90279700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).