3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

C31H34N6O2 — CID 3150316

IUPAC3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(C(c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2cc1C
InChIInChI=1S/C31H34N6O2/c1-21-16-24-18-27(31(38)32-28(24)17-22(21)2)29(30-33-34-35-37(30)25-12-7-4-8-13-25)36(20-26-14-9-15-39-26)19-23-10-5-3-6-11-23/h3,5-6,9-11,14-18,25,29H,4,7-8,12-13,19-20H2,1-2H3,(H,32,38)
InChIKeyNWRJNYJZNXGNCG-UHFFFAOYSA-N
MW522.65 g/mol
LogP6.02
Rot. Bonds8

About 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 3150316) has the molecular formula C31H34N6O2 and a molecular weight of 522.65 g/mol. Its IUPAC name is 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID3150316
Molecular FormulaC31H34N6O2
Molecular Weight522.65 g/mol
Exact Mass522.27
IUPAC Name3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc(C(c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2cc1C
InChIInChI=1S/C31H34N6O2/c1-21-16-24-18-27(31(38)32-28(24)17-22(21)2)29(30-33-34-35-37(30)25-12-7-4-8-13-25)36(20-26-14-9-15-39-26)19-23-10-5-3-6-11-23/h3,5-6,9-11,14-18,25,29H,4,7-8,12-13,19-20H2,1-2H3,(H,32,38)
InChIKeyNWRJNYJZNXGNCG-UHFFFAOYSA-N
XLogP6.02
TPSA92.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.65
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150315
3-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 28606535
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3187127
7-[(S)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1074642
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 3150169
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 40602144
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3187807
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40611269
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074102
3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3149949
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074092
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl(pyridin-3-ylmethyl)amino]methyl]-6-ethyl-1H-quinolin-2-one
CID 40586944

Frequently Asked Questions

What is the IUPAC name of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 3150316) is 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc(C(c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is NWRJNYJZNXGNCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O2/c1-21-16-24-18-27(31(38)32-28(24)17-22(21)2)29(30-33-34-35-37(30)25-12-7-4-8-13-25)36(20-26-14-9-15-39-26)19-23-10-5-3-6-11-23/h3,5-6,9-11,14-18,25,29H,4,7-8,12-13,19-20H2,1-2H3,(H,32,38).
What are the key properties of 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 522.65 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3150316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).