3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

C34H37N7O — CID 3175137

IUPAC3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIInChI=1S/C34H37N7O/c1-24-16-17-30-27(22-24)23-29(34(42)35-30)32(33-36-37-38-41(33)28-14-8-9-15-28)40-20-18-39(19-21-40)31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-13,16-17,22-23,28,31-32H,8-9,14-15,18-21H2,1H3,(H,35,42)
InChIKeyOJUQEVJHABXDKE-UHFFFAOYSA-N
MW559.72 g/mol
LogP5.43
Rot. Bonds7

About 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one

3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (PubChem CID 3175137) has the molecular formula C34H37N7O and a molecular weight of 559.72 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
PubChem CID3175137
Molecular FormulaC34H37N7O
Molecular Weight559.72 g/mol
Exact Mass559.31
IUPAC Name3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one
SMILESCc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1
InChIInChI=1S/C34H37N7O/c1-24-16-17-30-27(22-24)23-29(34(42)35-30)32(33-36-37-38-41(33)28-14-8-9-15-28)40-20-18-39(19-21-40)31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-13,16-17,22-23,28,31-32H,8-9,14-15,18-21H2,1H3,(H,35,42)
InChIKeyOJUQEVJHABXDKE-UHFFFAOYSA-N
XLogP5.43
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.72
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one (CID 3175137) is 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is Cc1ccc2[nH]c(=O)c(C(c3nnnn3C3CCCC3)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2c1.
What is the InChIKey of 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
The InChIKey is OJUQEVJHABXDKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N7O/c1-24-16-17-30-27(22-24)23-29(34(42)35-30)32(33-36-37-38-41(33)28-14-8-9-15-28)40-20-18-39(19-21-40)31(25-10-4-2-5-11-25)26-12-6-3-7-13-26/h2-7,10-13,16-17,22-23,28,31-32H,8-9,14-15,18-21H2,1H3,(H,35,42).
What are the key properties of 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one?
3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one has a molecular weight of 559.72 g/mol, XLogP of 5.43, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazin-1-yl)-(1-cyclopentyltetrazol-5-yl)methyl]-6-methyl-1H-quinolin-2-one is sourced from PubChem (CID 3175137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).