3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid

C23H23N3O3 — CID 71186178

IUPAC3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid
SMILESCc1cccc2c(Nc3cccc(C(=O)O)c3)ncc(C(=O)N3CCCCC3)c12
InChIInChI=1S/C23H23N3O3/c1-15-7-5-10-18-20(15)19(22(27)26-11-3-2-4-12-26)14-24-21(18)25-17-9-6-8-16(13-17)23(28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25)(H,28,29)
InChIKeyYEIVNRQKLIZRBO-UHFFFAOYSA-N
MW389.46 g/mol
LogP4.61
Rot. Bonds4

About 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid

3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid (PubChem CID 71186178) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid
PubChem CID71186178
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid
SMILESCc1cccc2c(Nc3cccc(C(=O)O)c3)ncc(C(=O)N3CCCCC3)c12
InChIInChI=1S/C23H23N3O3/c1-15-7-5-10-18-20(15)19(22(27)26-11-3-2-4-12-26)14-24-21(18)25-17-9-6-8-16(13-17)23(28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25)(H,28,29)
InChIKeyYEIVNRQKLIZRBO-UHFFFAOYSA-N
XLogP4.61
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid?
The IUPAC name of 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid (CID 71186178) is 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid?
The canonical SMILES for 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid is Cc1cccc2c(Nc3cccc(C(=O)O)c3)ncc(C(=O)N3CCCCC3)c12.
What is the InChIKey of 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid?
The InChIKey is YEIVNRQKLIZRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-15-7-5-10-18-20(15)19(22(27)26-11-3-2-4-12-26)14-24-21(18)25-17-9-6-8-16(13-17)23(28)29/h5-10,13-14H,2-4,11-12H2,1H3,(H,24,25)(H,28,29).
What are the key properties of 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid?
3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid has a molecular weight of 389.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid is sourced from PubChem (CID 71186178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).