3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

C32H35N7O2 — CID 3150077

IUPAC3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H35N7O2/c1-23-13-14-26-22-27(32(40)33-28(26)21-23)30(31-34-35-36-39(31)19-20-41-2)38-17-15-37(16-18-38)29(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21-22,29-30H,15-20H2,1-2H3,(H,33,40)
InChIKeyTYWJUNUMVSKRKJ-UHFFFAOYSA-N
MW549.68 g/mol
LogP3.97
Rot. Bonds9

About 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one

3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 3150077) has the molecular formula C32H35N7O2 and a molecular weight of 549.68 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
PubChem CID3150077
Molecular FormulaC32H35N7O2
Molecular Weight549.68 g/mol
Exact Mass549.29
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
SMILESCOCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C32H35N7O2/c1-23-13-14-26-22-27(32(40)33-28(26)21-23)30(31-34-35-36-39(31)19-20-41-2)38-17-15-37(16-18-38)29(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21-22,29-30H,15-20H2,1-2H3,(H,33,40)
InChIKeyTYWJUNUMVSKRKJ-UHFFFAOYSA-N
XLogP3.97
TPSA92.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.68
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150079
3-[[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-6-methyl-1H-quinolin-2-one
CID 3695231
ethyl 1-[[1-(2-methoxyethyl)tetrazol-5-yl]-(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperidine-4-carboxylate
CID 3187211
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-piperidin-1-ylmethyl]-6-methyl-1H-quinolin-2-one
CID 7116827
7-methoxy-3-[[1-(2-methoxyethyl)tetrazol-5-yl]-pyrrolidin-1-ylmethyl]-1H-quinolin-2-one
CID 4985118
3-[[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 3150078
3-[(R)-[benzyl(ethyl)amino]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one
CID 28503260
3-[(R)-[4-(2,5-dimethylphenyl)piperazin-1-yl]-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-6,7-dimethoxy-1H-quinolin-2-one
CID 28608440
7-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-5H-[1,3]dioxolo[4,5-g]quinolin-6-one
CID 40587326
7-methoxy-3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 7273007
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 28503168
3-[(S)-[1-(2-methoxyethyl)tetrazol-5-yl]-(4-methylpiperazin-1-yl)methyl]-8-methyl-1H-quinolin-2-one
CID 7272941

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one (CID 3150077) is 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is COCCn1nnnc1C(c1cc2ccc(C)cc2[nH]c1=O)N1CCN(C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is TYWJUNUMVSKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N7O2/c1-23-13-14-26-22-27(32(40)33-28(26)21-23)30(31-34-35-36-39(31)19-20-41-2)38-17-15-37(16-18-38)29(24-9-5-3-6-10-24)25-11-7-4-8-12-25/h3-14,21-22,29-30H,15-20H2,1-2H3,(H,33,40).
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one?
3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 549.68 g/mol, XLogP of 3.97, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)-[1-(2-methoxyethyl)tetrazol-5-yl]methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3150077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).