N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide

C25H25ClN6O — CID 172531923

IUPACN-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
SMILESCc1cc(Cl)cc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)C3CCCNC3)c12
InChIInChI=1S/C25H25ClN6O/c1-16-12-20(26)13-19-9-11-28-24(23(16)19)32(21-4-3-10-27-14-21)25(33)18-7-5-17(6-8-18)22-15-31(2)30-29-22/h5-9,11-13,15,21,27H,3-4,10,14H2,1-2H3
InChIKeyZYMFZWCMVCLCEA-UHFFFAOYSA-N
MW460.97 g/mol
LogP4.39
Rot. Bonds4

About N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide

N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide (PubChem CID 172531923) has the molecular formula C25H25ClN6O and a molecular weight of 460.97 g/mol. Its IUPAC name is N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide.

Molecular Properties

Compound NameN-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
PubChem CID172531923
Molecular FormulaC25H25ClN6O
Molecular Weight460.97 g/mol
Exact Mass460.18
IUPAC NameN-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
SMILESCc1cc(Cl)cc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)C3CCCNC3)c12
InChIInChI=1S/C25H25ClN6O/c1-16-12-20(26)13-19-9-11-28-24(23(16)19)32(21-4-3-10-27-14-21)25(33)18-7-5-17(6-8-18)22-15-31(2)30-29-22/h5-9,11-13,15,21,27H,3-4,10,14H2,1-2H3
InChIKeyZYMFZWCMVCLCEA-UHFFFAOYSA-N
XLogP4.39
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.97
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172531967
N-(5-fluoro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide
CID 172533403
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]pyridine-2-carboxamide
CID 172531932
N-(6-fluoro-8-methylisoquinolin-1-yl)-5-(1-methyltriazol-4-yl)-N-piperidin-3-ylpyridine-2-carboxamide
CID 172533367
N-(6,8-dimethylisoquinolin-1-yl)-2-fluoro-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532524
2-fluoro-N-(8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533003
2-fluoro-N-(8-methylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[1-(trideuteriomethyl)triazol-4-yl]benzamide
CID 172532539
N-(6,8-dimethylisoquinolin-1-yl)-N-[(3R)-piperidin-3-yl]-4-[5-(trideuteriomethyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 172532950
N-(6-methoxy-8-methylisoquinolin-1-yl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172533220
N-(6,8-dimethylisoquinolin-1-yl)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide
CID 172532882
2-fluoro-N-(6-fluoro-5-methoxyisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-[(3R)-piperidin-3-yl]benzamide
CID 172532125
tert-butyl (3R)-3-[(8-methylisoquinolin-1-yl)-[4-(1-methyltriazol-4-yl)benzoyl]amino]piperidine-1-carboxylate
CID 172533469

Frequently Asked Questions

What is the IUPAC name of N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The IUPAC name of N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide (CID 172531923) is N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide.
What is the SMILES notation for N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The canonical SMILES for N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide is Cc1cc(Cl)cc2ccnc(N(C(=O)c3ccc(-c4cn(C)nn4)cc3)C3CCCNC3)c12.
What is the InChIKey of N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
The InChIKey is ZYMFZWCMVCLCEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O/c1-16-12-20(26)13-19-9-11-28-24(23(16)19)32(21-4-3-10-27-14-21)25(33)18-7-5-17(6-8-18)22-15-31(2)30-29-22/h5-9,11-13,15,21,27H,3-4,10,14H2,1-2H3.
What are the key properties of N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide?
N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide has a molecular weight of 460.97 g/mol, XLogP of 4.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-8-methylisoquinolin-1-yl)-4-(1-methyltriazol-4-yl)-N-piperidin-3-ylbenzamide is sourced from PubChem (CID 172531923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).