3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate

C29H30N3O3+ — CID 7137978

IUPAC3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
SMILESCc1[nH]c2ccc(C(=O)[O-])cc2c(=O)c1C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3O3/c1-20-25(28(33)24-18-23(29(34)35)12-13-26(24)30-20)19-31-14-16-32(17-15-31)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,27H,14-17,19H2,1H3,(H,30,33)(H,34,35)/p+1
InChIKeyMZPOGYJZFZHCHE-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-6-carboxylate

3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate (PubChem CID 7137978) 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-6-carboxylate.

Molecular Properties

Compound Name3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate
PubChem CID7137978
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-6-carboxylate
SMILESCc1[nH]c2ccc(C(=O)[O-])cc2c(=O)c1C[NH+]1CC[NH+](C(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C29H29N3O3/c1-20-25(28(33)24-18-23(29(34)35)12-13-26(24)30-20)19-31-14-16-32(17-15-31)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,27H,14-17,19H2,1H3,(H,30,33)(H,34,35)/p+1
InChIKeyMZPOGYJZFZHCHE-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

Analyze 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate with MolForge

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Related Compounds

3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-8-carboxylate
CID 7137887
ethyl 2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-6-carboxylate
CID 4614042
methyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 4605637
propyl 2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylate
CID 4220962
2-methyl-4-oxo-3-(pyrrolidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
CID 7137853
6-(dimethylamino)-2-methyl-3-(morpholin-4-ium-4-ylmethyl)-1H-quinolin-4-one
CID 5216381
2-methyl-4-oxo-3-(piperidin-1-ium-1-ylmethyl)-1H-quinoline-8-carboxylate
CID 7137855
6-methoxy-2-methyl-3-(morpholin-4-ium-4-ylmethyl)-1H-quinolin-4-one
CID 4532113
3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-1H-indole-7-carboxylate
CID 4558733
6-methoxy-2-methyl-3-[(4-methylpiperidin-1-ium-1-yl)methyl]-1H-quinolin-4-one
CID 3601199
2-methyl-3-[(4-methylpiperazin-1-yl)methyl]-4-oxo-1H-quinoline-6-carboxylic acid
CID 7137955
ethyl 3-ethyl-2-methyl-4-oxo-1H-quinoline-6-carboxylate
CID 927791

Frequently Asked Questions

What is the IUPAC name of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
The IUPAC name of 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate (CID 7137978) is 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate.
What is the SMILES notation for 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate?
The canonical SMILES for 3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-carboxylate is Cc1[nH]c2ccc(C(=O)[O-])cc2c(=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-6-carboxylate?
The InChIKey is MZPOGYJZFZHCHE-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H29N3O3/c1-20-25(28(33)24-18-23(29(34)35)12-13-26(24)30-20)19-31-14-16-32(17-15-31)27(21-8-4-2-5-9-21)22-10-6-3-7-11-22/h2-13,18,27H,14-17,19H2,1H3,(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-6-carboxylate?
3-[(4-benzhydrylpiperazine-1,4-diium-1-yl)methyl]-2-methyl-4-oxo-1H-quinoline-6-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-6-carboxylate is sourced from PubChem (CID 7137978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).