4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

C30H36N6O3 — CID 73389430

IUPAC4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C30H36N6O3/c1-30(2,38)19-36-18-24(17-32-36)20-5-6-22-16-31-28(15-23(22)13-20)34-26-8-7-21(14-27(26)39-4)29(37)33-25-9-11-35(3)12-10-25/h5-8,13-18,25,38H,9-12,19H2,1-4H3,(H,31,34)(H,33,37)
InChIKeyDHGWEOOLISANTD-UHFFFAOYSA-N
MW528.66 g/mol
LogP4.45
Rot. Bonds8

About 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide

4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 73389430) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID73389430
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
SMILESCOc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1
InChIInChI=1S/C30H36N6O3/c1-30(2,38)19-36-18-24(17-32-36)20-5-6-22-16-31-28(15-23(22)13-20)34-26-8-7-21(14-27(26)39-4)29(37)33-25-9-11-35(3)12-10-25/h5-8,13-18,25,38H,9-12,19H2,1-4H3,(H,31,34)(H,33,37)
InChIKeyDHGWEOOLISANTD-UHFFFAOYSA-N
XLogP4.45
TPSA104.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Nms-P715
CID 44556162
Plk1/brd4-IN-1
CID 156775102
N-(2,6-diethylphenyl)-8-[4-[4-(dimethylamino)piperidine-1-carbonyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44555517
N-(2,6-diethylphenyl)-8-[2-methoxy-4-[(1-methylpiperidin-4-yl)carbamoyl]anilino]-1-methyl-4,5-dihydropyrazolo[4,3-h]quinazoline-3-carboxamide
CID 44556163
8-[[4-(Aminocarbonyl)-2-methoxyphenyl]amino]-N-(2,6-diethylphenyl)-4,5-dihydro-1-methyl-1H-pyrazolo[4,3-h]quinazoline-3-carboxamide
CID 44556214
N-(2,6-diethylphenyl)-8-[4-[2-(dimethylamino)ethylcarbamoyl]-2-methoxyanilino]-1-methyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 44556329
4-[[6-[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-3-methoxy-N,N-dimethylbenzamide
CID 66574713
3-methoxy-N,N-dimethyl-4-[[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-yl]amino]benzamide
CID 68290592
N-[(1S,2S)-2-Hydroxycyclohexyl]-1-methoxy-4-{[6-(1H-pyrazol-1-yl)pyridine-3-yl]methyl}-2-naphthamide
CID 71281209
3-[2-[2-amino-5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethynyl]-N-(2-methoxyphenyl)-4-methylbenzamide
CID 155515039
4-[[(4R)-4-ethyl-5-[[3-(trifluoromethyl)phenyl]methyl]-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775103
4-[[(4R)-5-(cyclohexylmethyl)-4-ethyl-4H-[1,2,4]triazolo[4,3-f]pteridin-7-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 156775104

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide (CID 73389430) is 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1cc2cc(-c3cnn(CC(C)(C)O)c3)ccc2cn1.
What is the InChIKey of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is DHGWEOOLISANTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-30(2,38)19-36-18-24(17-32-36)20-5-6-22-16-31-28(15-23(22)13-20)34-26-8-7-21(14-27(26)39-4)29(37)33-25-9-11-35(3)12-10-25/h5-8,13-18,25,38H,9-12,19H2,1-4H3,(H,31,34)(H,33,37).
What are the key properties of 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide?
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 528.66 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 73389430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).