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

C30H32N6O3 — CID 40602144

IUPAC3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C30H32N6O3/c1-38-24-15-14-22-17-26(30(37)31-27(22)18-24)28(29-32-33-34-36(29)23-11-6-3-7-12-23)35(20-25-13-8-16-39-25)19-21-9-4-2-5-10-21/h2,4-5,8-10,13-18,23,28H,3,6-7,11-12,19-20H2,1H3,(H,31,37)/t28-/m1/s1
InChIKeyDSMMFSDYCFHLDH-MUUNZHRXSA-N
MW524.63 g/mol
LogP5.41
Rot. Bonds9

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

3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 40602144) has the molecular formula C30H32N6O3 and a molecular weight of 524.63 g/mol. Its IUPAC name is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID40602144
Molecular FormulaC30H32N6O3
Molecular Weight524.63 g/mol
Exact Mass524.25
IUPAC Name3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1
InChIInChI=1S/C30H32N6O3/c1-38-24-15-14-22-17-26(30(37)31-27(22)18-24)28(29-32-33-34-36(29)23-11-6-3-7-12-23)35(20-25-13-8-16-39-25)19-21-9-4-2-5-10-21/h2,4-5,8-10,13-18,23,28H,3,6-7,11-12,19-20H2,1H3,(H,31,37)/t28-/m1/s1
InChIKeyDSMMFSDYCFHLDH-MUUNZHRXSA-N
XLogP5.41
TPSA102.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3150316
3-[(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 3149949
3-[[benzyl(furan-2-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-ethoxy-1H-quinolin-2-one
CID 3187807
3-[(R)-(1-cyclopentyltetrazol-5-yl)-[furan-2-ylmethyl-[(4-methoxyphenyl)methyl]amino]methyl]-6-methyl-1H-quinolin-2-one
CID 1074102
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-[[1-(1-cyclohexyltetrazol-5-yl)butyl-(furan-2-ylmethyl)amino]methyl]-7-methoxy-1H-quinolin-2-one
CID 3203525
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 40611269
3-[[benzyl(pyridin-3-ylmethyl)amino]-(1-cyclopentyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3187727

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one (CID 40602144) is 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N(Cc3ccccc3)Cc3ccco3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is DSMMFSDYCFHLDH-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H32N6O3/c1-38-24-15-14-22-17-26(30(37)31-27(22)18-24)28(29-32-33-34-36(29)23-11-6-3-7-12-23)35(20-25-13-8-16-39-25)19-21-9-4-2-5-10-21/h2,4-5,8-10,13-18,23,28H,3,6-7,11-12,19-20H2,1H3,(H,31,37)/t28-/m1/s1.
What are the key properties of 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one?
3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 524.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-[benzyl(furan-2-ylmethyl)amino]-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 40602144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).