3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

C30H30ClN7O — CID 3149965

IUPAC3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccccc3Cl)cc2c1
InChIInChI=1S/C30H30ClN7O/c1-20-12-13-27-23(15-20)16-25(30(39)33-27)28(29-34-35-36-38(29)24-9-3-4-10-24)37(18-21-7-6-14-32-17-21)19-22-8-2-5-11-26(22)31/h2,5-8,11-17,24,28H,3-4,9-10,18-19H2,1H3,(H,33,39)
InChIKeyXRUQHFDYQRHCRH-UHFFFAOYSA-N
MW540.07 g/mol
LogP5.78
Rot. Bonds8

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

3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3149965) has the molecular formula C30H30ClN7O and a molecular weight of 540.07 g/mol. Its IUPAC name is 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3149965
Molecular FormulaC30H30ClN7O
Molecular Weight540.07 g/mol
Exact Mass539.22
IUPAC Name3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccccc3Cl)cc2c1
InChIInChI=1S/C30H30ClN7O/c1-20-12-13-27-23(15-20)16-25(30(39)33-27)28(29-34-35-36-38(29)24-9-3-4-10-24)37(18-21-7-6-14-32-17-21)19-22-8-2-5-11-26(22)31/h2,5-8,11-17,24,28H,3-4,9-10,18-19H2,1H3,(H,33,39)
InChIKeyXRUQHFDYQRHCRH-UHFFFAOYSA-N
XLogP5.78
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.07
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3149962
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074092
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-methoxy-1H-quinolin-2-one
CID 3187727
3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 28607375
3-[[benzyl(2-phenylethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3182436
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 40586944
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[[(2S)-oxolan-2-yl]methyl-(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 40587037
3-[(S)-[benzyl(ethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 1146837
3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3187431
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-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3150269

Frequently Asked Questions

What is the IUPAC name of 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3149965) is 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N(Cc3cccnc3)Cc3ccccc3Cl)cc2c1.
What is the InChIKey of 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is XRUQHFDYQRHCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN7O/c1-20-12-13-27-23(15-20)16-25(30(39)33-27)28(29-34-35-36-38(29)24-9-3-4-10-24)37(18-21-7-6-14-32-17-21)19-22-8-2-5-11-26(22)31/h2,5-8,11-17,24,28H,3-4,9-10,18-19H2,1H3,(H,33,39).
What are the key properties of 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 540.07 g/mol, XLogP of 5.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2-chlorophenyl)methyl-(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3149965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).