3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one

C25H29N7O — CID 1148327

IUPAC3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C25H29N7O/c1-3-18-9-10-22-20(15-18)16-21(25(33)26-22)23(31-13-11-30(2)12-14-31)24-27-28-29-32(24)17-19-7-5-4-6-8-19/h4-10,15-16,23H,3,11-14,17H2,1-2H3,(H,26,33)/t23-/m1/s1
InChIKeyKTOUXEFKEDDPET-HSZRJFAPSA-N
MW443.56 g/mol
LogP2.46
Rot. Bonds6

About 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one

3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one (PubChem CID 1148327) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
PubChem CID1148327
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
SMILESCCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C)CC3)cc2c1
InChIInChI=1S/C25H29N7O/c1-3-18-9-10-22-20(15-18)16-21(25(33)26-22)23(31-13-11-30(2)12-14-31)24-27-28-29-32(24)17-19-7-5-4-6-8-19/h4-10,15-16,23H,3,11-14,17H2,1-2H3,(H,26,33)/t23-/m1/s1
InChIKeyKTOUXEFKEDDPET-HSZRJFAPSA-N
XLogP2.46
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[(R)-(1-benzyltetrazol-5-yl)-piperidin-1-ylmethyl]-6-ethyl-1H-quinolin-2-one
CID 1148307
3-[(R)-(4-benzylpiperidin-1-yl)-(1-benzyltetrazol-5-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 40595291
3-[(S)-(1-benzyltetrazol-5-yl)-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1148340
8-[(S)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-3,6-dihydro-2H-[1,4]dioxino[2,3-g]quinolin-7-one
CID 1161381
6-ethyl-3-[(S)-[1-(2-phenylethyl)tetrazol-5-yl]-(4-phenylpiperazin-1-yl)methyl]-1H-quinolin-2-one
CID 1471129
6-ethyl-3-[(S)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]-(4-hydroxypiperidin-1-yl)methyl]-1H-quinolin-2-one
CID 6551139
3-[(R)-(4-benzylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]-6-methyl-1H-quinolin-2-one
CID 1157663
3-[(1-cyclopentyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one
CID 3176600
3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6,8-dimethyl-1H-quinolin-2-one
CID 1145614
3-[(S)-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 98100919
3-[[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 3195814
3-[(R)-[4-(2,3-dimethylphenyl)piperazin-1-yl]-[1-(2-phenylethyl)tetrazol-5-yl]methyl]-6-ethyl-1H-quinolin-2-one
CID 1471158

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The IUPAC name of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one (CID 1148327) is 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one is CCc1ccc2[nH]c(=O)c([C@H](c3nnnn3Cc3ccccc3)N3CCN(C)CC3)cc2c1.
What is the InChIKey of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
The InChIKey is KTOUXEFKEDDPET-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H29N7O/c1-3-18-9-10-22-20(15-18)16-21(25(33)26-22)23(31-13-11-30(2)12-14-31)24-27-28-29-32(24)17-19-7-5-4-6-8-19/h4-10,15-16,23H,3,11-14,17H2,1-2H3,(H,26,33)/t23-/m1/s1.
What are the key properties of 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one?
3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one has a molecular weight of 443.56 g/mol, XLogP of 2.46, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-(1-benzyltetrazol-5-yl)-(4-methylpiperazin-1-yl)methyl]-6-ethyl-1H-quinolin-2-one is sourced from PubChem (CID 1148327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).