3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

C29H32N6O2 — CID 1436863

IUPAC3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc12
InChIInChI=1S/C29H32N6O2/c1-19(2)27(28-31-32-33-35(28)16-22-9-6-5-7-10-22)34(18-24-11-8-14-37-24)17-23-15-25-20(3)12-13-21(4)26(25)30-29(23)36/h5-15,19,27H,16-18H2,1-4H3,(H,30,36)/t27-/m0/s1
InChIKeyISWZPHNIJDJHPY-MHZLTWQESA-N
MW496.62 g/mol
LogP5.17
Rot. Bonds9

About 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one

3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (PubChem CID 1436863) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
PubChem CID1436863
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
SMILESCc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc12
InChIInChI=1S/C29H32N6O2/c1-19(2)27(28-31-32-33-35(28)16-22-9-6-5-7-10-22)34(18-24-11-8-14-37-24)17-23-15-25-20(3)12-13-21(4)26(25)30-29(23)36/h5-15,19,27H,16-18H2,1-4H3,(H,30,36)/t27-/m0/s1
InChIKeyISWZPHNIJDJHPY-MHZLTWQESA-N
XLogP5.17
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.62
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[[1-(1-tert-butyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3203374
(1R)-1-(1-benzyltetrazol-5-yl)-N-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-2-methylpropan-1-amine
CID 1439024
3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465195
3-[(1-benzyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3187545
3-[[[(1S)-1-[1-(furan-2-ylmethyl)tetrazol-5-yl]-2-methylpropyl]-(pyridin-3-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1436848
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1465111
3-[[[(1S)-1-(1-tert-butyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1465258
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(2-hydroxyethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1436775
3-[[furan-2-ylmethyl-[(1R)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]amino]methyl]-8-methyl-1H-quinolin-2-one
CID 124899540
5,8-dimethyl-3-[[[(1S)-2-methyl-1-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 124899518
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40611292
ethyl 2-[5-[1-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl-(furan-2-ylmethyl)amino]-2-methylpropyl]tetrazol-1-yl]acetate
CID 3204311

Frequently Asked Questions

What is the IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one (CID 1436863) is 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is Cc1ccc(C)c2[nH]c(=O)c(CN(Cc3ccco3)[C@H](c3nnnn3Cc3ccccc3)C(C)C)cc12.
What is the InChIKey of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
The InChIKey is ISWZPHNIJDJHPY-MHZLTWQESA-N. The full InChI is InChI=1S/C29H32N6O2/c1-19(2)27(28-31-32-33-35(28)16-22-9-6-5-7-10-22)34(18-24-11-8-14-37-24)17-23-15-25-20(3)12-13-21(4)26(25)30-29(23)36/h5-15,19,27H,16-18H2,1-4H3,(H,30,36)/t27-/m0/s1.
What are the key properties of 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one?
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one has a molecular weight of 496.62 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[(1S)-1-(1-benzyltetrazol-5-yl)-2-methylpropyl]-(furan-2-ylmethyl)amino]methyl]-5,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1436863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).