N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide

C28H31N7O2 — CID 86345118

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESCOc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cnc1N1CCCC1
InChIInChI=1S/C28H31N7O2/c1-37-24-13-19(15-31-27(24)34-10-2-3-11-34)16-35-17-23(25(33-35)20-5-6-20)28(36)32-14-18-4-7-22-21(12-18)8-9-30-26(22)29/h4,7-9,12-13,15,17,20H,2-3,5-6,10-11,14,16H2,1H3,(H2,29,30)(H,32,36)
InChIKeyCUQLASPMTDPMRH-UHFFFAOYSA-N
MW497.60 g/mol
LogP3.87
Rot. Bonds8

About N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide (PubChem CID 86345118) has the molecular formula C28H31N7O2 and a molecular weight of 497.60 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
PubChem CID86345118
Molecular FormulaC28H31N7O2
Molecular Weight497.60 g/mol
Exact Mass497.25
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESCOc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cnc1N1CCCC1
InChIInChI=1S/C28H31N7O2/c1-37-24-13-19(15-31-27(24)34-10-2-3-11-34)16-35-17-23(25(33-35)20-5-6-20)28(36)32-14-18-4-7-22-21(12-18)8-9-30-26(22)29/h4,7-9,12-13,15,17,20H,2-3,5-6,10-11,14,16H2,1H3,(H2,29,30)(H,32,36)
InChIKeyCUQLASPMTDPMRH-UHFFFAOYSA-N
XLogP3.87
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.60
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide with MolForge

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Related Compounds

3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
CID 73336036
4-[[6-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]isoquinolin-3-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 73389430
US9533987, example 55
CID 86342512
US9533987, example 71
CID 86343083
US9533987, example 75
CID 86343085
3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(3S,4R)-4-(4-methoxyphenyl)-1-methylpyrrolidin-3-yl]isoquinoline-6-carboxamide
CID 89989325
2-[2-(dimethylamino)ethoxy]-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 132056508
N-(5-methoxy-6-(1H-1,2,3-triazol-1-yl)pyridin-3-yl)-1-(quinolin-5-yl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxamide
CID 134609839
US9533987, example 66
CID 135120937
US9533987, example 72
CID 135120939
US9533987, example 74
CID 135120940
US9533987, example 80
CID 135120941

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide (CID 86345118) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide is COc1cc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cnc1N1CCCC1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The InChIKey is CUQLASPMTDPMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2/c1-37-24-13-19(15-31-27(24)34-10-2-3-11-34)16-35-17-23(25(33-35)20-5-6-20)28(36)32-14-18-4-7-22-21(12-18)8-9-30-26(22)29/h4,7-9,12-13,15,17,20H,2-3,5-6,10-11,14,16H2,1H3,(H2,29,30)(H,32,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide has a molecular weight of 497.60 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(5-methoxy-6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86345118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).