3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

C30H35N7O3 — CID 1148558

IUPAC3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C30H35N7O3/c1-19-13-22-16-24(30(38)31-25(22)14-20(19)2)28(29-32-33-34-37(29)23-5-3-4-6-23)36-11-9-35(10-12-36)17-21-7-8-26-27(15-21)40-18-39-26/h7-8,13-16,23,28H,3-6,9-12,17-18H2,1-2H3,(H,31,38)/t28-/m0/s1
InChIKeyGMWACFAWCDEPMB-NDEPHWFRSA-N
MW541.66 g/mol
LogP3.88
Rot. Bonds6

About 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one

3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (PubChem CID 1148558) has the molecular formula C30H35N7O3 and a molecular weight of 541.66 g/mol. Its IUPAC name is 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
PubChem CID1148558
Molecular FormulaC30H35N7O3
Molecular Weight541.66 g/mol
Exact Mass541.28
IUPAC Name3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C30H35N7O3/c1-19-13-22-16-24(30(38)31-25(22)14-20(19)2)28(29-32-33-34-37(29)23-5-3-4-6-23)36-11-9-35(10-12-36)17-21-7-8-26-27(15-21)40-18-39-26/h7-8,13-16,23,28H,3-6,9-12,17-18H2,1-2H3,(H,31,38)/t28-/m0/s1
InChIKeyGMWACFAWCDEPMB-NDEPHWFRSA-N
XLogP3.88
TPSA101.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.66
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 1145128
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 1145293
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclohexyltetrazol-5-yl)methyl]-7,8-dimethyl-1H-quinolin-2-one
CID 3175294
3-[(R)-(4-benzylpiperazin-1-yl)-(1-cyclohexyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148619
3-[(1-cyclohexyltetrazol-5-yl)-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3176723
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161035
7-[(1-cyclohexyltetrazol-5-yl)-(4-propylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3183628
3-[(S)-(1-cyclopentyltetrazol-5-yl)-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1148524
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 1470838
7-[(S)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 6551301
7-[(1-cyclohexyltetrazol-5-yl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 3187928
7-[(R)-(1-cyclopentyltetrazol-5-yl)-(4-methylpiperidin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 1161107

Frequently Asked Questions

What is the IUPAC name of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one (CID 1148558) is 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is Cc1cc2cc([C@@H](c3nnnn3C3CCCC3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
The InChIKey is GMWACFAWCDEPMB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H35N7O3/c1-19-13-22-16-24(30(38)31-25(22)14-20(19)2)28(29-32-33-34-37(29)23-5-3-4-6-23)36-11-9-35(10-12-36)17-21-7-8-26-27(15-21)40-18-39-26/h7-8,13-16,23,28H,3-6,9-12,17-18H2,1-2H3,(H,31,38)/t28-/m0/s1.
What are the key properties of 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one?
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one has a molecular weight of 541.66 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-cyclopentyltetrazol-5-yl)methyl]-6,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 1148558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).