3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one

C28H27N7O4 — CID 3176562

IUPAC3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIInChI=1S/C28H27N7O4/c1-38-21-9-10-23-20(16-21)17-22(27(36)29-23)25(26-30-31-32-35(26)18-19-6-3-2-4-7-19)33-11-13-34(14-12-33)28(37)24-8-5-15-39-24/h2-10,15-17,25H,11-14,18H2,1H3,(H,29,36)
InChIKeyJFQHXUREGWOMAW-UHFFFAOYSA-N
MW525.57 g/mol
LogP2.71
Rot. Bonds7

About 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one

3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one (PubChem CID 3176562) has the molecular formula C28H27N7O4 and a molecular weight of 525.57 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
PubChem CID3176562
Molecular FormulaC28H27N7O4
Molecular Weight525.57 g/mol
Exact Mass525.21
IUPAC Name3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one
SMILESCOc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1
InChIInChI=1S/C28H27N7O4/c1-38-21-9-10-23-20(16-21)17-22(27(36)29-23)25(26-30-31-32-35(26)18-19-6-3-2-4-7-19)33-11-13-34(14-12-33)28(37)24-8-5-15-39-24/h2-10,15-17,25H,11-14,18H2,1H3,(H,29,36)
InChIKeyJFQHXUREGWOMAW-UHFFFAOYSA-N
XLogP2.71
TPSA122.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.57
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[(R)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1471059
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-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3192562
3-[[4-(furan-2-carbonyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 3187779
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159666
6-methoxy-3-[(S)-[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-1H-quinolin-2-one
CID 1159678
3-[(S)-[4-(furan-2-carbonyl)piperazin-1-yl]-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]methyl]-7-methoxy-1H-quinolin-2-one
CID 1159793
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
3-[(1-benzyltetrazol-5-yl)-morpholin-4-ylmethyl]-7-methoxy-1H-quinolin-2-one
CID 3175526
3-[(R)-(1-benzyltetrazol-5-yl)-(4-hydroxypiperidin-1-yl)methyl]-7-methoxy-1H-quinolin-2-one
CID 1159946
3-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methoxy-1H-quinolin-2-one
CID 3183228
3-[(R)-(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methoxy-1H-quinolin-2-one
CID 1159701

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one (CID 3176562) is 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one is COc1ccc2[nH]c(=O)c(C(c3nnnn3Cc3ccccc3)N3CCN(C(=O)c4ccco4)CC3)cc2c1.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?
The InChIKey is JFQHXUREGWOMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O4/c1-38-21-9-10-23-20(16-21)17-22(27(36)29-23)25(26-30-31-32-35(26)18-19-6-3-2-4-7-19)33-11-13-34(14-12-33)28(37)24-8-5-15-39-24/h2-10,15-17,25H,11-14,18H2,1H3,(H,29,36).
What are the key properties of 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one?
3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one has a molecular weight of 525.57 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)-[4-(furan-2-carbonyl)piperazin-1-yl]methyl]-6-methoxy-1H-quinolin-2-one is sourced from PubChem (CID 3176562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).