3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

C27H27N7O4 — CID 3767556

IUPAC3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(C(c3nnnn3Cc3ccco3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C27H27N7O4/c1-17-13-18(2)20-15-21(26(35)28-22(20)14-17)24(25-29-30-31-34(25)16-19-5-3-11-37-19)32-7-9-33(10-8-32)27(36)23-6-4-12-38-23/h3-6,11-15,24H,7-10,16H2,1-2H3,(H,28,35)
InChIKeyCDENHKUJXNVGPP-UHFFFAOYSA-N
MW513.56 g/mol
LogP2.91
Rot. Bonds6

About 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one

3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (PubChem CID 3767556) has the molecular formula C27H27N7O4 and a molecular weight of 513.56 g/mol. Its IUPAC name is 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
PubChem CID3767556
Molecular FormulaC27H27N7O4
Molecular Weight513.56 g/mol
Exact Mass513.21
IUPAC Name3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
SMILESCc1cc(C)c2cc(C(c3nnnn3Cc3ccco3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C27H27N7O4/c1-17-13-18(2)20-15-21(26(35)28-22(20)14-17)24(25-29-30-31-34(25)16-19-5-3-11-37-19)32-7-9-33(10-8-32)27(36)23-6-4-12-38-23/h3-6,11-15,24H,7-10,16H2,1-2H3,(H,28,35)
InChIKeyCDENHKUJXNVGPP-UHFFFAOYSA-N
XLogP2.91
TPSA126.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 1158947
3-[(R)-(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-5,7-dimethyl-1H-quinolin-2-one
CID 1149270
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-5,8-dimethyl-1H-quinolin-2-one
CID 3195718
3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 3176562
3-[[1-(furan-2-ylmethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6,7-dimethyl-1H-quinolin-2-one
CID 3195741
3-[(R)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159807
3-[(R)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-8-methyl-1H-quinolin-2-one
CID 25410702
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 3182871
3-[(S)-(1-benzyltetrazol-5-yl)-[(3S)-3-methylpiperidin-1-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one
CID 40603598
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3187779
7-[(R)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 28608520
[4-[(S)-(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazin-1-yl]-(furan-2-yl)methanone
CID 1446169

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The IUPAC name of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one (CID 3767556) is 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is Cc1cc(C)c2cc(C(c3nnnn3Cc3ccco3)N3CCN(C(=O)c4ccco4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
The InChIKey is CDENHKUJXNVGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O4/c1-17-13-18(2)20-15-21(26(35)28-22(20)14-17)24(25-29-30-31-34(25)16-19-5-3-11-37-19)32-7-9-33(10-8-32)27(36)23-6-4-12-38-23/h3-6,11-15,24H,7-10,16H2,1-2H3,(H,28,35).
What are the key properties of 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one?
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one has a molecular weight of 513.56 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(furan-2-ylmethyl)tetrazol-5-yl]methyl]-5,7-dimethyl-1H-quinolin-2-one is sourced from PubChem (CID 3767556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).