3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

C32H34N6O — CID 3182436

IUPAC3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(CCc3ccccc3)Cc3ccccc3)cc2c1
InChIInChI=1S/C32H34N6O/c1-23-16-17-29-26(20-23)21-28(32(39)33-29)30(31-34-35-36-38(31)27-14-8-9-15-27)37(22-25-12-6-3-7-13-25)19-18-24-10-4-2-5-11-24/h2-7,10-13,16-17,20-21,27,30H,8-9,14-15,18-19,22H2,1H3,(H,33,39)
InChIKeyJXHUGABEXOUJRK-UHFFFAOYSA-N
MW518.67 g/mol
LogP5.77
Rot. Bonds9

About 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3182436) has the molecular formula C32H34N6O and a molecular weight of 518.67 g/mol. Its IUPAC name is 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3182436
Molecular FormulaC32H34N6O
Molecular Weight518.67 g/mol
Exact Mass518.28
IUPAC Name3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(CCc3ccccc3)Cc3ccccc3)cc2c1
InChIInChI=1S/C32H34N6O/c1-23-16-17-29-26(20-23)21-28(32(39)33-29)30(31-34-35-36-38(31)27-14-8-9-15-27)37(22-25-12-6-3-7-13-25)19-18-24-10-4-2-5-11-24/h2-7,10-13,16-17,20-21,27,30H,8-9,14-15,18-19,22H2,1H3,(H,33,39)
InChIKeyJXHUGABEXOUJRK-UHFFFAOYSA-N
XLogP5.77
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.67
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(S)-(1-cyclopentyltetrazol-5-yl)-[2-phenylethyl(thiophen-2-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074129
3-[(R)-[benzyl-[(4-chlorophenyl)methyl]amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 97289197
3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149962
3-[(S)-[benzyl(ethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1146837
3-[[benzyl(2-phenylethyl)amino]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 3182435
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204341
3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149965
3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3149949
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074102
3-[(S)-[benzyl(ethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 40593651
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074092
3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28606535

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3182436) is 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(CCc3ccccc3)Cc3ccccc3)cc2c1.
What is the InChIKey of 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is JXHUGABEXOUJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N6O/c1-23-16-17-29-26(20-23)21-28(32(39)33-29)30(31-34-35-36-38(31)27-14-8-9-15-27)37(22-25-12-6-3-7-13-25)19-18-24-10-4-2-5-11-24/h2-7,10-13,16-17,20-21,27,30H,8-9,14-15,18-19,22H2,1H3,(H,33,39).
What are the key properties of 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 518.67 g/mol, XLogP of 5.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3182436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).