3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

C29H36N6O — CID 3203035

IUPAC3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(c2nnnn2C2CCCC2)C(C)C)cc1
InChIInChI=1S/C29H36N6O/c1-19(2)27(28-31-32-33-35(28)25-7-5-6-8-25)34(17-22-12-9-20(3)10-13-22)18-24-16-23-14-11-21(4)15-26(23)30-29(24)36/h9-16,19,25,27H,5-8,17-18H2,1-4H3,(H,30,36)
InChIKeyIIPAUXUWFXYWRS-UHFFFAOYSA-N
MW484.65 g/mol
LogP5.65
Rot. Bonds8

About 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one

3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3203035) has the molecular formula C29H36N6O and a molecular weight of 484.65 g/mol. Its IUPAC name is 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3203035
Molecular FormulaC29H36N6O
Molecular Weight484.65 g/mol
Exact Mass484.30
IUPAC Name3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(c2nnnn2C2CCCC2)C(C)C)cc1
InChIInChI=1S/C29H36N6O/c1-19(2)27(28-31-32-33-35(28)25-7-5-6-8-25)34(17-22-12-9-20(3)10-13-22)18-24-16-23-14-11-21(4)15-26(23)30-29(24)36/h9-16,19,25,27H,5-8,17-18H2,1-4H3,(H,30,36)
InChIKeyIIPAUXUWFXYWRS-UHFFFAOYSA-N
XLogP5.65
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.65
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[(1R)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-7-methyl-1H-quinolin-2-one
CID 1436195
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204341
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-[(4-methylphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204507
3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436706
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436702
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3203251
3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1436615
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199212
3-[[[(1S)-1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 1436089
8-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464879
3-[[cyclohexyl-[1-(1-cyclohexyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199272
3-[[cyclohexyl-[1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199263

Frequently Asked Questions

What is the IUPAC name of 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one (CID 3203035) is 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc(CN(Cc2cc3ccc(C)cc3[nH]c2=O)C(c2nnnn2C2CCCC2)C(C)C)cc1.
What is the InChIKey of 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is IIPAUXUWFXYWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O/c1-19(2)27(28-31-32-33-35(28)25-7-5-6-8-25)34(17-22-12-9-20(3)10-13-22)18-24-16-23-14-11-21(4)15-26(23)30-29(24)36/h9-16,19,25,27H,5-8,17-18H2,1-4H3,(H,30,36).
What are the key properties of 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one?
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 484.65 g/mol, XLogP of 5.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3203035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).