3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide

C25H27ClN4O2 — CID 71187173

IUPAC3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide
SMILESCCNC(=O)c1cccc(Nc2ncc(C(=O)N3CCCCC3)c3c(Cl)cccc23)c1C
InChIInChI=1S/C25H27ClN4O2/c1-3-27-24(31)17-9-8-12-21(16(17)2)29-23-18-10-7-11-20(26)22(18)19(15-28-23)25(32)30-13-5-4-6-14-30/h7-12,15H,3-6,13-14H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyYHAXGEJBPVMDSU-UHFFFAOYSA-N
MW450.97 g/mol
LogP5.32
Rot. Bonds5

About 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide

3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide (PubChem CID 71187173) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide.

Molecular Properties

Compound Name3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide
PubChem CID71187173
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide
SMILESCCNC(=O)c1cccc(Nc2ncc(C(=O)N3CCCCC3)c3c(Cl)cccc23)c1C
InChIInChI=1S/C25H27ClN4O2/c1-3-27-24(31)17-9-8-12-21(16(17)2)29-23-18-10-7-11-20(26)22(18)19(15-28-23)25(32)30-13-5-4-6-14-30/h7-12,15H,3-6,13-14H2,1-2H3,(H,27,31)(H,28,29)
InChIKeyYHAXGEJBPVMDSU-UHFFFAOYSA-N
XLogP5.32
TPSA74.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.97
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-chloro-1-(3-chloro-2-methylanilino)-N,N-diethylisoquinoline-4-carboxamide
CID 71203941
3-[[5-methyl-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]benzoic acid
CID 71186178
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
[4-(3-chloro-2-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 53132200
2-(3-chloro-2-methylanilino)pyridine-3-carboxylic acid
CID 67783774
2-methyl-3-[[5-methyl-4-(piperidine-1-carbonyl)naphthalen-1-yl]amino]benzamide
CID 71186269
3-[[5-fluoro-4-(piperidine-1-carbonyl)naphthalen-1-yl]amino]-2-methylbenzoic acid
CID 71186195
[8-(hydroxymethyl)-4-(2-methylanilino)quinolin-3-yl]-piperidin-1-ylmethanone
CID 25072332
5-chloro-N,N-diethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]isoquinoline-4-carboxamide
CID 71203859
5-chloro-N-ethyl-1-[3-fluoro-2-(trifluoromethyl)anilino]-N-methylisoquinoline-4-carboxamide
CID 71186122
N-[2-(azepane-1-carbonyl)phenyl]-2-chlorobenzamide
CID 2985638
N-[2-methyl-3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridin-2-ylpropanamide
CID 60610430

Frequently Asked Questions

What is the IUPAC name of 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide?
The IUPAC name of 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide (CID 71187173) is 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide.
What is the SMILES notation for 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide?
The canonical SMILES for 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide is CCNC(=O)c1cccc(Nc2ncc(C(=O)N3CCCCC3)c3c(Cl)cccc23)c1C.
What is the InChIKey of 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide?
The InChIKey is YHAXGEJBPVMDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-3-27-24(31)17-9-8-12-21(16(17)2)29-23-18-10-7-11-20(26)22(18)19(15-28-23)25(32)30-13-5-4-6-14-30/h7-12,15H,3-6,13-14H2,1-2H3,(H,27,31)(H,28,29).
What are the key properties of 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide?
3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide has a molecular weight of 450.97 g/mol, XLogP of 5.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-chloro-4-(piperidine-1-carbonyl)isoquinolin-1-yl]amino]-N-ethyl-2-methylbenzamide is sourced from PubChem (CID 71187173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).