3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

C27H32N6O — CID 1158320

IUPAC3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCCN(Cc1ccccc1)[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1
InChIInChI=1S/C27H32N6O/c1-3-32(18-20-12-6-4-7-13-20)25(26-29-30-31-33(26)22-15-8-5-9-16-22)23-17-21-14-10-11-19(2)24(21)28-27(23)34/h4,6-7,10-14,17,22,25H,3,5,8-9,15-16,18H2,1-2H3,(H,28,34)/t25-/m0/s1
InChIKeyQKIQRPOPILNLFC-VWLOTQADSA-N
MW456.59 g/mol
LogP4.94
Rot. Bonds7

About 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one

3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 1158320) has the molecular formula C27H32N6O and a molecular weight of 456.59 g/mol. Its IUPAC name is 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
PubChem CID1158320
Molecular FormulaC27H32N6O
Molecular Weight456.59 g/mol
Exact Mass456.26
IUPAC Name3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
SMILESCCN(Cc1ccccc1)[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1
InChIInChI=1S/C27H32N6O/c1-3-32(18-20-12-6-4-7-13-20)25(26-29-30-31-33(26)22-15-8-5-9-16-22)23-17-21-14-10-11-19(2)24(21)28-27(23)34/h4,6-7,10-14,17,22,25H,3,5,8-9,15-16,18H2,1-2H3,(H,28,34)/t25-/m0/s1
InChIKeyQKIQRPOPILNLFC-VWLOTQADSA-N
XLogP4.94
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3182696
3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 40593651
3-[[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3176816
3-[[benzyl-[(4-ethoxyphenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3150194
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3150169
3-[(S)-[benzyl-[2-(3,4-dimethoxyphenyl)ethyl]amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 98099503
3-[(S)-[benzyl(ethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1146837
3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 28607375
3-[(S)-(4-benzylpiperidin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 6550912
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40611269
3-[(S)-(1-cyclohexyltetrazol-5-yl)-pyrrolidin-1-ium-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 6970469
3-[(S)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145126

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one (CID 1158320) is 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is CCN(Cc1ccccc1)[C@@H](c1cc2cccc(C)c2[nH]c1=O)c1nnnn1C1CCCCC1.
What is the InChIKey of 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is QKIQRPOPILNLFC-VWLOTQADSA-N. The full InChI is InChI=1S/C27H32N6O/c1-3-32(18-20-12-6-4-7-13-20)25(26-29-30-31-33(26)22-15-8-5-9-16-22)23-17-21-14-10-11-19(2)24(21)28-27(23)34/h4,6-7,10-14,17,22,25H,3,5,8-9,15-16,18H2,1-2H3,(H,28,34)/t25-/m0/s1.
What are the key properties of 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one?
3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 456.59 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 1158320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).