3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one

C30H37N7O2 — CID 28604693

IUPAC3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C30H37N7O2/c1-20-9-10-21(2)27(17-20)35-13-15-36(16-14-35)28(29-32-33-34-37(29)23-7-5-4-6-8-23)25-18-22-11-12-24(39-3)19-26(22)31-30(25)38/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38)/t28-/m1/s1
InChIKeyBUELJWJSPBSJEL-MUUNZHRXSA-N
MW527.67 g/mol
LogP4.56
Rot. Bonds6

About 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one

3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (PubChem CID 28604693) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
PubChem CID28604693
Molecular FormulaC30H37N7O2
Molecular Weight527.67 g/mol
Exact Mass527.30
IUPAC Name3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C30H37N7O2/c1-20-9-10-21(2)27(17-20)35-13-15-36(16-14-35)28(29-32-33-34-37(29)23-7-5-4-6-8-23)25-18-22-11-12-24(39-3)19-26(22)31-30(25)38/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38)/t28-/m1/s1
InChIKeyBUELJWJSPBSJEL-MUUNZHRXSA-N
XLogP4.56
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.67
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183305
3-[(1-cyclohexyltetrazol-5-yl)-[4-(2,3-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 23997250
3-[(S)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1156955
3-[(R)-azepan-1-yl-(1-cyclohexyltetrazol-5-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1375314
3-[[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-6-methoxy-1H-quinolin-2-one
CID 3183208
3-[(S)-(1-cyclopentyltetrazol-5-yl)-pyrrolidin-1-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 1375289
3-[(S)-(1-cyclopentyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-6-ethoxy-1H-quinolin-2-one
CID 6551215
7-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161013
3-[(1-cyclopentyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3175495
1-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-(2,5-dimethylphenyl)piperazine
CID 1443517
3-[[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3183307
3-[(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 3183313

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one (CID 28604693) is 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is COc1ccc2cc([C@H](c3nnnn3C3CCCCC3)N3CCN(c4cc(C)ccc4C)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?
The InChIKey is BUELJWJSPBSJEL-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-20-9-10-21(2)27(17-20)35-13-15-36(16-14-35)28(29-32-33-34-37(29)23-7-5-4-6-8-23)25-18-22-11-12-24(39-3)19-26(22)31-30(25)38/h9-12,17-19,23,28H,4-8,13-16H2,1-3H3,(H,31,38)/t28-/m1/s1.
What are the key properties of 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one?
3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one has a molecular weight of 527.67 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-cyclohexyltetrazol-5-yl)-[4-(2,5-dimethylphenyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 28604693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).