3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate

C29H30N3O3+ — CID 7137887

IUPAC3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate
SMILESCc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3O3/c1-20-25(28(33)23-13-8-14-24(29(34)35)26(23)30-20)19-31-15-17-32(18-16-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,27H,15-19H2,1H3,(H,30,33)(H,34,35)/p+1
InChIKeyYEPBDRYYERDBDS-UHFFFAOYSA-O
MW468.58 g/mol
LogP0.27
Rot. Bonds6

About 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate

3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate (PubChem CID 7137887) has the molecular formula C29H30N3O3+ and a molecular weight of 468.58 g/mol. Its IUPAC name is 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate
PubChem CID7137887
Molecular FormulaC29H30N3O3+
Molecular Weight468.58 g/mol
Exact Mass468.23
IUPAC Name3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate
SMILESCc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3O3/c1-20-25(28(33)23-13-8-14-24(29(34)35)26(23)30-20)19-31-15-17-32(18-16-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,27H,15-19H2,1H3,(H,30,33)(H,34,35)/p+1
InChIKeyYEPBDRYYERDBDS-UHFFFAOYSA-O
XLogP0.27
TPSA81.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.58
LogP ≤ 50.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate?
The IUPAC name of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate (CID 7137887) is 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate.
What is the SMILES notation for 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate?
The canonical SMILES for 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate is Cc1[nH]c2c(C(=O)[O-])cccc2c(=O)c1C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate?
The InChIKey is YEPBDRYYERDBDS-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N3O3/c1-20-25(28(33)23-13-8-14-24(29(34)35)26(23)30-20)19-31-15-17-32(18-16-31)27(21-9-4-2-5-10-21)22-11-6-3-7-12-22/h2-14,27H,15-19H2,1H3,(H,30,33)(H,34,35)/p+1.
What are the key properties of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate?
3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate has a molecular weight of 468.58 g/mol, XLogP of 0.27, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate is sourced from PubChem (CID 7137887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).