3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

C27H34N6O2 — CID 3199486

IUPAC3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C27H34N6O2/c1-6-24(25-29-30-31-33(25)27(3,4)7-2)32(17-19-11-9-8-10-12-19)18-21-15-20-13-14-22(35-5)16-23(20)28-26(21)34/h8-16,24H,6-7,17-18H2,1-5H3,(H,28,34)
InChIKeyYFXQTMBWHBOSSR-UHFFFAOYSA-N
MW474.61 g/mol
LogP4.82
Rot. Bonds10

About 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one

3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 3199486) has the molecular formula C27H34N6O2 and a molecular weight of 474.61 g/mol. Its IUPAC name is 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID3199486
Molecular FormulaC27H34N6O2
Molecular Weight474.61 g/mol
Exact Mass474.27
IUPAC Name3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCCC(c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O
InChIInChI=1S/C27H34N6O2/c1-6-24(25-29-30-31-33(25)27(3,4)7-2)32(17-19-11-9-8-10-12-19)18-21-15-20-13-14-22(35-5)16-23(20)28-26(21)34/h8-16,24H,6-7,17-18H2,1-5H3,(H,28,34)
InChIKeyYFXQTMBWHBOSSR-UHFFFAOYSA-N
XLogP4.82
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199483
3-[[(4-methoxyphenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199249
3-[[benzyl-[1-(1-tert-butyltetrazol-5-yl)propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199238
3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 3199836
3-[[[(1R)-1-(1-tert-butyltetrazol-5-yl)propyl]-[(4-methylphenyl)methyl]amino]methyl]-6-methoxy-1H-quinolin-2-one
CID 1464698
3-[[(2-methoxyphenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3199717
3-[[(4-fluorophenyl)methyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methyl-1H-quinolin-2-one
CID 3199248
3-[[benzyl-[1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199507
3-[[1-(1-tert-butyltetrazol-5-yl)propyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3200737
6-ethoxy-3-[[[(1R)-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]-(2-phenylethyl)amino]methyl]-1H-quinolin-2-one
CID 1465470
3-[[1-(1-cyclohexyltetrazol-5-yl)propyl-(2-phenylethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3199506
3-[[benzyl-[(1R)-1-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]propyl]amino]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1465016

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one (CID 3199486) is 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is CCC(c1nnnn1C(C)(C)CC)N(Cc1ccccc1)Cc1cc2ccc(OC)cc2[nH]c1=O.
What is the InChIKey of 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is YFXQTMBWHBOSSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O2/c1-6-24(25-29-30-31-33(25)27(3,4)7-2)32(17-19-11-9-8-10-12-19)18-21-15-20-13-14-22(35-5)16-23(20)28-26(21)34/h8-16,24H,6-7,17-18H2,1-5H3,(H,28,34).
What are the key properties of 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one?
3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 474.61 g/mol, XLogP of 4.82, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]amino]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3199486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).