N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide

C32H37N3O4 — CID 134847132

IUPACN-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(C(=O)N(C(=O)c1cccnc1)C1CCCCC1)c1ccc(C)cc1)CC2
InChIInChI=1S/C32H37N3O4/c1-22-11-13-23(14-12-22)30(34-17-15-24-18-28(38-2)29(39-3)19-26(24)21-34)32(37)35(27-9-5-4-6-10-27)31(36)25-8-7-16-33-20-25/h7-8,11-14,16,18-20,27,30H,4-6,9-10,15,17,21H2,1-3H3
InChIKeyQHNITVRTBKLBAZ-UHFFFAOYSA-N
MW527.67 g/mol
LogP5.51
Rot. Bonds7

About N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide

N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide (PubChem CID 134847132) has the molecular formula C32H37N3O4 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide
PubChem CID134847132
Molecular FormulaC32H37N3O4
Molecular Weight527.67 g/mol
Exact Mass527.28
IUPAC NameN-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(C(=O)N(C(=O)c1cccnc1)C1CCCCC1)c1ccc(C)cc1)CC2
InChIInChI=1S/C32H37N3O4/c1-22-11-13-23(14-12-22)30(34-17-15-24-18-28(38-2)29(39-3)19-26(24)21-34)32(37)35(27-9-5-4-6-10-27)31(36)25-8-7-16-33-20-25/h7-8,11-14,16,18-20,27,30H,4-6,9-10,15,17,21H2,1-3H3
InChIKeyQHNITVRTBKLBAZ-UHFFFAOYSA-N
XLogP5.51
TPSA71.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.67
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[(4-methylphenyl)methyl]-N-(pyridine-3-carbonyl)-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 132575524
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,5-dimethylphenyl)-2-phenylacetamide
CID 42912196
3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-(pyridin-3-ylmethyl)propanamide
CID 75490504
N-cyclopentyl-N-[(4-methoxy-3-propan-2-yloxyphenyl)methyl]pyridine-3-carboxamide
CID 26363492
N-[2-[[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-(ethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111268810
N-[(2S)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-oxo-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 29147511
[(1S)-6,7-dimethoxy-1-thiophen-2-yl-3,4-dihydro-1H-isoquinolin-2-yl]-pyridin-3-ylmethanone
CID 2348550
N-cyclohexyl-6-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pyridine-3-carboxamide
CID 109152489
(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-pyridin-4-ylmethanone
CID 4839684
methyl (2S)-2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-pyridin-3-ylacetate
CID 97062459
N-[2-(cyclohexylamino)-2-oxo-1-(3,4,5-trimethoxyphenyl)ethyl]-N-(4-methylphenyl)pyrazine-2-carboxamide
CID 3184615
[4-(2,6-dimethoxyphenoxy)piperidin-1-yl]-pyridin-3-ylmethanone
CID 56796144

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide?
The IUPAC name of N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide (CID 134847132) is N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide?
The canonical SMILES for N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide is COc1cc2c(cc1OC)CN(C(C(=O)N(C(=O)c1cccnc1)C1CCCCC1)c1ccc(C)cc1)CC2.
What is the InChIKey of N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide?
The InChIKey is QHNITVRTBKLBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O4/c1-22-11-13-23(14-12-22)30(34-17-15-24-18-28(38-2)29(39-3)19-26(24)21-34)32(37)35(27-9-5-4-6-10-27)31(36)25-8-7-16-33-20-25/h7-8,11-14,16,18-20,27,30H,4-6,9-10,15,17,21H2,1-3H3.
What are the key properties of N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide?
N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide has a molecular weight of 527.67 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)acetyl]pyridine-3-carboxamide is sourced from PubChem (CID 134847132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).