2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

C30H41N5O2 — CID 144655479

IUPAC2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(C)CN3CCc4cc([C@@H]5CC5C)ccc4C3)ccn2)CC1
InChIInChI=1S/C30H41N5O2/c1-20(18-34-11-7-23-15-24(28-14-21(28)2)4-5-26(23)19-34)17-32-30(37)25-6-10-31-29(16-25)33-27-8-12-35(13-9-27)22(3)36/h4-6,10,15-16,20-21,27-28H,7-9,11-14,17-19H2,1-3H3,(H,31,33)(H,32,37)/t20?,21?,28-/m1/s1
InChIKeyDMSMLTOJNMYQAZ-JQPIXXOSSA-N
MW503.69 g/mol
LogP4.05
Rot. Bonds8

About 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide

2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (PubChem CID 144655479) has the molecular formula C30H41N5O2 and a molecular weight of 503.69 g/mol. Its IUPAC name is 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
PubChem CID144655479
Molecular FormulaC30H41N5O2
Molecular Weight503.69 g/mol
Exact Mass503.33
IUPAC Name2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide
SMILESCC(=O)N1CCC(Nc2cc(C(=O)NCC(C)CN3CCc4cc([C@@H]5CC5C)ccc4C3)ccn2)CC1
InChIInChI=1S/C30H41N5O2/c1-20(18-34-11-7-23-15-24(28-14-21(28)2)4-5-26(23)19-34)17-32-30(37)25-6-10-31-29(16-25)33-27-8-12-35(13-9-27)22(3)36/h4-6,10,15-16,20-21,27-28H,7-9,11-14,17-19H2,1-3H3,(H,31,33)(H,32,37)/t20?,21?,28-/m1/s1
InChIKeyDMSMLTOJNMYQAZ-JQPIXXOSSA-N
XLogP4.05
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.69
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide with MolForge

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Related Compounds

XL888
CID 57748689
2-(4-{6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-4-methylpyridin-3-yl}phenyl)-7-methyl-3H,4H,7H-pyrrolo[2,3-d]pyrimidin-4-one
CID 135905416
5-((R)-sec-Butylamino)-N1-((1R,3S,5S)-8-(5-(cyclopropanecarbonyl)pyridin-2-yl)-8-azabicyclo(3.2.1)octan-3-yl)-2-methylterephthalamide
CID 60147023
N-{4'-[(Cyclopropylmethyl)carbamoyl]-6-Methylbiphenyl-3-Yl}-2-Morpholin-4-Ylpyridine-4-Carboxamide
CID 24856364
Gsk591
CID 117072552
2-(Cyclobutylamino)-N-(4'-{[(cyclopropylmethyl)amino]carbonyl}-6-methyl-1,1'-biphenyl-3-yl)isonicotinamide
CID 44578748
6-[4-(1-Propanoylpiperidin-4-yl)anilino]-4-[(3-pyridin-4-ylphenyl)methylamino]pyridine-3-carboxamide
CID 67502257
6-(4-benzylpiperidin-1-yl)-N-cyclopropylpyridine-3-carboxamide
CID 44527525
6-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(6-methylpyridin-2-yl)nicotinamide
CID 49800159
N-{(3-Endo)-8-[5-(Benzylcarbamoyl)pyridin-2-Yl]-8-Azabicyclo[3.2.1]oct-3-Yl}-2,5-Dimethylbenzene-1,4-Dicarboxamide
CID 60147024
(3,4-Dimethylphenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
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CID 44582113

Frequently Asked Questions

What is the IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The IUPAC name of 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide (CID 144655479) is 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide.
What is the SMILES notation for 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The canonical SMILES for 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is CC(=O)N1CCC(Nc2cc(C(=O)NCC(C)CN3CCc4cc([C@@H]5CC5C)ccc4C3)ccn2)CC1.
What is the InChIKey of 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
The InChIKey is DMSMLTOJNMYQAZ-JQPIXXOSSA-N. The full InChI is InChI=1S/C30H41N5O2/c1-20(18-34-11-7-23-15-24(28-14-21(28)2)4-5-26(23)19-34)17-32-30(37)25-6-10-31-29(16-25)33-27-8-12-35(13-9-27)22(3)36/h4-6,10,15-16,20-21,27-28H,7-9,11-14,17-19H2,1-3H3,(H,31,33)(H,32,37)/t20?,21?,28-/m1/s1.
What are the key properties of 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide?
2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide has a molecular weight of 503.69 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-acetylpiperidin-4-yl)amino]-N-[2-methyl-3-[6-[(1R)-2-methylcyclopropyl]-3,4-dihydro-1H-isoquinolin-2-yl]propyl]pyridine-4-carboxamide is sourced from PubChem (CID 144655479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).