3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

C28H32N6O4 — CID 1464789

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C28H32N6O4/c1-3-24(27-30-31-32-34(27)21-6-4-5-7-21)33(15-18-8-11-25-26(12-18)38-17-37-25)16-20-13-19-9-10-22(36-2)14-23(19)29-28(20)35/h8-14,21,24H,3-7,15-17H2,1-2H3,(H,29,35)/t24-/m0/s1
InChIKeyBPVINAQQAJJGSQ-DEOSSOPVSA-N
MW516.60 g/mol
LogP4.52
Rot. Bonds9

About 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 1464789) has the molecular formula C28H32N6O4 and a molecular weight of 516.60 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID1464789
Molecular FormulaC28H32N6O4
Molecular Weight516.60 g/mol
Exact Mass516.25
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C28H32N6O4/c1-3-24(27-30-31-32-34(27)21-6-4-5-7-21)33(15-18-8-11-25-26(12-18)38-17-37-25)16-20-13-19-9-10-22(36-2)14-23(19)29-28(20)35/h8-14,21,24H,3-7,15-17H2,1-2H3,(H,29,35)/t24-/m0/s1
InChIKeyBPVINAQQAJJGSQ-DEOSSOPVSA-N
XLogP4.52
TPSA107.39 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464658
8-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1428773
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199433
7-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclohexyltetrazol-5-yl)butyl]amino]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 98105108
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199506
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199976
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-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199395
3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 3199402
3-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3203525
8-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(2-methoxyphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 3199583
3-[[1-(1-cyclopentyltetrazol-5-yl)propyl-[(4-fluorophenyl)methyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199175

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 1464789) is 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is CC[C@@H](c1nnnn1C1CCCC1)N(Cc1ccc2c(c1)OCO2)Cc1cc2ccc(OC)cc2[nH]c1=O.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is BPVINAQQAJJGSQ-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H32N6O4/c1-3-24(27-30-31-32-34(27)21-6-4-5-7-21)33(15-18-8-11-25-26(12-18)38-17-37-25)16-20-13-19-9-10-22(36-2)14-23(19)29-28(20)35/h8-14,21,24H,3-7,15-17H2,1-2H3,(H,29,35)/t24-/m0/s1.
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 516.60 g/mol, XLogP of 4.52, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[(1S)-1-(1-cyclopentyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 1464789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).