3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

C31H32N6O3 — CID 98103999

IUPAC3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C31H32N6O3/c1-4-26(30-33-34-35-37(30)17-22-8-6-5-7-9-22)36(16-23-10-11-27-28(14-23)40-19-39-27)18-25-15-24-13-20(2)12-21(3)29(24)32-31(25)38/h5-15,26H,4,16-19H2,1-3H3,(H,32,38)/t26-/m1/s1
InChIKeyJDACMEUCPHNPAQ-AREMUKBSSA-N
MW536.64 g/mol
LogP5.06
Rot. Bonds9

About 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one

3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (PubChem CID 98103999) has the molecular formula C31H32N6O3 and a molecular weight of 536.64 g/mol. Its IUPAC name is 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
PubChem CID98103999
Molecular FormulaC31H32N6O3
Molecular Weight536.64 g/mol
Exact Mass536.25
IUPAC Name3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
SMILESCC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O
InChIInChI=1S/C31H32N6O3/c1-4-26(30-33-34-35-37(30)17-22-8-6-5-7-9-22)36(16-23-10-11-27-28(14-23)40-19-39-27)18-25-15-24-13-20(2)12-21(3)29(24)32-31(25)38/h5-15,26H,4,16-19H2,1-3H3,(H,32,38)/t26-/m1/s1
InChIKeyJDACMEUCPHNPAQ-AREMUKBSSA-N
XLogP5.06
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.64
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

ethyl 2-[5-[1-[1,3-benzodioxol-5-ylmethyl-[(6,8-dimethyl-2-oxo-1H-quinolin-3-yl)methyl]amino]propyl]tetrazol-1-yl]acetate
CID 3200984
8-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1464880
3-[[(4-methoxyphenyl)methyl-[(1S)-1-[1-(2-phenylethyl)tetrazol-5-yl]propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 98103982
3-[[[(1R)-1-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]propyl]-[[(2R)-oxolan-2-yl]methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 124899445
3-[[1-[1-(furan-2-ylmethyl)tetrazol-5-yl]propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3200955
3-[[[(1S)-1-(1-benzyltetrazol-5-yl)propyl]-(thiophen-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465196
3-[[1-(1-benzyltetrazol-5-yl)propyl-(thiophen-2-ylmethyl)amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199887
3-[[benzyl-[1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 3199192
3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016
3-[[1,3-benzodioxol-5-ylmethyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200976
3-[[[(1R)-1-(1-benzyltetrazol-5-yl)propyl]-(furan-2-ylmethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1465195
3-[[1-(1-benzyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3199992

Frequently Asked Questions

What is the IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one (CID 98103999) is 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is CC[C@H](c1nnnn1Cc1ccccc1)N(Cc1ccc2c(c1)OCO2)Cc1cc2cc(C)cc(C)c2[nH]c1=O.
What is the InChIKey of 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
The InChIKey is JDACMEUCPHNPAQ-AREMUKBSSA-N. The full InChI is InChI=1S/C31H32N6O3/c1-4-26(30-33-34-35-37(30)17-22-8-6-5-7-9-22)36(16-23-10-11-27-28(14-23)40-19-39-27)18-25-15-24-13-20(2)12-21(3)29(24)32-31(25)38/h5-15,26H,4,16-19H2,1-3H3,(H,32,38)/t26-/m1/s1.
What are the key properties of 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one?
3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one has a molecular weight of 536.64 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,3-benzodioxol-5-ylmethyl-[(1R)-1-(1-benzyltetrazol-5-yl)propyl]amino]methyl]-6,8-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 98103999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).