3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

C28H35N7O — CID 1436706

IUPAC3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C28H35N7O/c1-18(2)26(27-31-32-33-35(27)23-9-5-6-10-23)34(16-21-8-7-11-29-15-21)17-22-14-24-20(4)12-19(3)13-25(24)30-28(22)36/h7-8,11-15,18,23,26H,5-6,9-10,16-17H2,1-4H3,(H,30,36)/t26-/m0/s1
InChIKeyVGUWLBCZZWAKHA-SANMLTNESA-N
MW485.64 g/mol
LogP5.04
Rot. Bonds8

About 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 1436706) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID1436706
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1
InChIInChI=1S/C28H35N7O/c1-18(2)26(27-31-32-33-35(27)23-9-5-6-10-23)34(16-21-8-7-11-29-15-21)17-22-14-24-20(4)12-19(3)13-25(24)30-28(22)36/h7-8,11-15,18,23,26H,5-6,9-10,16-17H2,1-4H3,(H,30,36)/t26-/m0/s1
InChIKeyVGUWLBCZZWAKHA-SANMLTNESA-N
XLogP5.04
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3203354
3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3203284
3-[[(1-cyclohexyltetrazol-5-yl)methyl-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1171398
3-[[[1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-[(4-methylphenyl)methyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3203035
3-[(1-cyclohexyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3150269
5,7-dimethyl-3-[[[(1S)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(pyridin-3-ylmethyl)amino]methyl]-1H-quinolin-2-one
CID 1465085
3-[(S)-[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 28607375
3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465101
1-(1-cyclopentyltetrazol-5-yl)-N-(furan-2-ylmethyl)-2-methyl-N-(pyridin-3-ylmethyl)propan-1-amine
CID 3193663
3-[[[1-(1-cyclohexyltetrazol-5-yl)-2-methylpropyl]-(2-phenylethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3204341
3-[[[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465100

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 1436706) is 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(CN(Cc3cccnc3)[C@H](c3nnnn3C3CCCC3)C(C)C)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is VGUWLBCZZWAKHA-SANMLTNESA-N. The full InChI is InChI=1S/C28H35N7O/c1-18(2)26(27-31-32-33-35(27)23-9-5-6-10-23)34(16-21-8-7-11-29-15-21)17-22-14-24-20(4)12-19(3)13-25(24)30-28(22)36/h7-8,11-15,18,23,26H,5-6,9-10,16-17H2,1-4H3,(H,30,36)/t26-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 485.64 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1-cyclopentyltetrazol-5-yl)-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1436706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).