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

C30H31N7O4 — CID 1470838

IUPAC3-[(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
SMILESCc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C30H31N7O4/c1-19-12-22-15-24(30(38)31-25(22)13-20(19)2)28(29-32-33-34-37(29)17-23-4-3-11-39-23)36-9-7-35(8-10-36)16-21-5-6-26-27(14-21)41-18-40-26/h3-6,11-15,28H,7-10,16-18H2,1-2H3,(H,31,38)/t28-/m1/s1
InChIKeyLMCXLNQMUZLULI-MUUNZHRXSA-N
MW553.62 g/mol
LogP3.41
Rot. Bonds7

About 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

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 (PubChem CID 1470838) has the molecular formula C30H31N7O4 and a molecular weight of 553.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID1470838
Molecular FormulaC30H31N7O4
Molecular Weight553.62 g/mol
Exact Mass553.24
IUPAC Name3-[(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
SMILESCc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C
InChIInChI=1S/C30H31N7O4/c1-19-12-22-15-24(30(38)31-25(22)13-20(19)2)28(29-32-33-34-37(29)17-23-4-3-11-39-23)36-9-7-35(8-10-36)16-21-5-6-26-27(14-21)41-18-40-26/h3-6,11-15,28H,7-10,16-18H2,1-2H3,(H,31,38)/t28-/m1/s1
InChIKeyLMCXLNQMUZLULI-MUUNZHRXSA-N
XLogP3.41
TPSA114.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.62
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3195741
7-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-ylmethyl)piperazin-1-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 92764410
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
3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(3-methoxyphenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3195752
3-[(S)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 98100884
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 1147699
3-[[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 3187344
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
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606758
3-[(R)-[1-(furan-2-ylmethyl)tetrazol-5-yl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methyl]-6,7-dimethyl-1H-quinolin-2-one
CID 50935455
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606762
3-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-8-methyl-1H-quinolin-2-one
CID 1431875

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc2cc([C@H](c3nnnn3Cc3ccco3)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c(=O)[nH]c2cc1C.
What is the InChIKey of 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?
The InChIKey is LMCXLNQMUZLULI-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H31N7O4/c1-19-12-22-15-24(30(38)31-25(22)13-20(19)2)28(29-32-33-34-37(29)17-23-4-3-11-39-23)36-9-7-35(8-10-36)16-21-5-6-26-27(14-21)41-18-40-26/h3-6,11-15,28H,7-10,16-18H2,1-2H3,(H,31,38)/t28-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 553.62 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 1470838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).