3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

C24H32N6O3 — CID 1160665

IUPAC3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H32N6O3/c1-32-20-14-16-13-18(24(31)25-19(16)15-21(20)33-2)22(29-11-7-3-4-8-12-29)23-26-27-28-30(23)17-9-5-6-10-17/h13-15,17,22H,3-12H2,1-2H3,(H,25,31)/t22-/m1/s1
InChIKeySCEMVFGLXPSCIH-JOCHJYFZSA-N
MW452.56 g/mol
LogP3.61
Rot. Bonds6

About 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one

3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (PubChem CID 1160665) has the molecular formula C24H32N6O3 and a molecular weight of 452.56 g/mol. Its IUPAC name is 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
PubChem CID1160665
Molecular FormulaC24H32N6O3
Molecular Weight452.56 g/mol
Exact Mass452.25
IUPAC Name3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
SMILESCOc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2cc1OC
InChIInChI=1S/C24H32N6O3/c1-32-20-14-16-13-18(24(31)25-19(16)15-21(20)33-2)22(29-11-7-3-4-8-12-29)23-26-27-28-30(23)17-9-5-6-10-17/h13-15,17,22H,3-12H2,1-2H3,(H,25,31)/t22-/m1/s1
InChIKeySCEMVFGLXPSCIH-JOCHJYFZSA-N
XLogP3.61
TPSA98.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 651127
3-[(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3183501
3-[(S)-(1-cyclohexyltetrazol-5-yl)-(4-ethylpiperazin-1-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160597
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148524
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 1160470
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1375314
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 1375289
3-[(1-cyclopentyltetrazol-5-yl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 3150463
7-[(R)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161088
3-[(R)-(1-cyclohexyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 1144838
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144858
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 1144792

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one (CID 1160665) is 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is COc1cc2cc([C@H](c3nnnn3C3CCCC3)N3CCCCCC3)c(=O)[nH]c2cc1OC.
What is the InChIKey of 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
The InChIKey is SCEMVFGLXPSCIH-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H32N6O3/c1-32-20-14-16-13-18(24(31)25-19(16)15-21(20)33-2)22(29-11-7-3-4-8-12-29)23-26-27-28-30(23)17-9-5-6-10-17/h13-15,17,22H,3-12H2,1-2H3,(H,25,31)/t22-/m1/s1.
What are the key properties of 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one?
3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one has a molecular weight of 452.56 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-azepan-1-yl-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethoxy-1H-quinolin-2-one is sourced from PubChem (CID 1160665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).