3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one

C29H29N7O — CID 648363

IUPAC3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H29N7O/c1-21-12-13-23-19-25(29(37)30-26(23)18-21)27(28-31-32-33-36(28)20-22-8-4-2-5-9-22)35-16-14-34(15-17-35)24-10-6-3-7-11-24/h2-13,18-19,27H,14-17,20H2,1H3,(H,30,37)
InChIKeyYQBJJIVZYHXDRJ-UHFFFAOYSA-N
MW491.60 g/mol
LogP3.78
Rot. Bonds6

About 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one

3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one (PubChem CID 648363) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one
PubChem CID648363
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC Name3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one
SMILESCc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1
InChIInChI=1S/C29H29N7O/c1-21-12-13-23-19-25(29(37)30-26(23)18-21)27(28-31-32-33-36(28)20-22-8-4-2-5-9-22)35-16-14-34(15-17-35)24-10-6-3-7-11-24/h2-13,18-19,27H,14-17,20H2,1H3,(H,30,37)
InChIKeyYQBJJIVZYHXDRJ-UHFFFAOYSA-N
XLogP3.78
TPSA82.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The IUPAC name of 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one (CID 648363) is 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one is Cc1ccc2cc(C(c3nnnn3Cc3ccccc3)N3CCN(c4ccccc4)CC3)c(=O)[nH]c2c1.
What is the InChIKey of 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
The InChIKey is YQBJJIVZYHXDRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-21-12-13-23-19-25(29(37)30-26(23)18-21)27(28-31-32-33-36(28)20-22-8-4-2-5-9-22)35-16-14-34(15-17-35)24-10-6-3-7-11-24/h2-13,18-19,27H,14-17,20H2,1H3,(H,30,37).
What are the key properties of 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one?
3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one has a molecular weight of 491.60 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzyltetrazol-5-yl)-(4-phenylpiperazin-1-yl)methyl]-7-methyl-1H-quinolin-2-one is sourced from PubChem (CID 648363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).