3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one

C29H35N7O2 — CID 40587037

IUPAC3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C29H35N7O2/c1-2-20-11-12-26-22(15-20)16-25(29(37)31-26)27(28-32-33-34-36(28)23-8-3-4-9-23)35(19-24-10-6-14-38-24)18-21-7-5-13-30-17-21/h5,7,11-13,15-17,23-24,27H,2-4,6,8-10,14,18-19H2,1H3,(H,31,37)/t24-,27+/m0/s1
InChIKeyIPJXWOBUIJHZFG-RPLLCQBOSA-N
MW513.65 g/mol
LogP4.36
Rot. Bonds9

About 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one

3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 40587037) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID40587037
Molecular FormulaC29H35N7O2
Molecular Weight513.65 g/mol
Exact Mass513.29
IUPAC Name3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2c1
InChIInChI=1S/C29H35N7O2/c1-2-20-11-12-26-22(15-20)16-25(29(37)31-26)27(28-32-33-34-36(28)23-8-3-4-9-23)35(19-24-10-6-14-38-24)18-21-7-5-13-30-17-21/h5,7,11-13,15-17,23-24,27H,2-4,6,8-10,14,18-19H2,1H3,(H,31,37)/t24-,27+/m0/s1
InChIKeyIPJXWOBUIJHZFG-RPLLCQBOSA-N
XLogP4.36
TPSA101.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.65
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 28608281
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 28606592
3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3187142
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 40586944
3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149962
3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3187727
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 28606346
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074092
(1R)-1-(1-cyclopentyltetrazol-5-yl)-1-(4-methylphenyl)-N-[[(2R)-oxolan-2-yl]methyl]-N-(pyridin-3-ylmethyl)methanamine
CID 124764092
3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(oxolan-2-ylmethyl)amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 3187813
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[[(2S)-oxolan-2-yl]methyl]amino]methyl]-6-ethoxy-1H-quinolin-2-one
CID 40594763
3-[(1-cyclohexyltetrazol-5-yl)-[(4-methoxyphenyl)methyl-(oxolan-2-ylmethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3187280

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one (CID 40587037) is 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3C3CCCC3)N(Cc3cccnc3)C[C@@H]3CCCO3)cc2c1.
What is the InChIKey of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is IPJXWOBUIJHZFG-RPLLCQBOSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-2-20-11-12-26-22(15-20)16-25(29(37)31-26)27(28-32-33-34-36(28)23-8-3-4-9-23)35(19-24-10-6-14-38-24)18-21-7-5-13-30-17-21/h5,7,11-13,15-17,23-24,27H,2-4,6,8-10,14,18-19H2,1H3,(H,31,37)/t24-,27+/m0/s1.
What are the key properties of 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one?
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 513.65 g/mol, XLogP of 4.36, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 40587037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).