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

C29H26N6O2 — CID 86343476

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Oc5ccccc5)nc4)nc3C3CC3)ccc12
InChIInChI=1S/C29H26N6O2/c30-28-24-10-6-19(14-22(24)12-13-31-28)15-33-29(36)25-18-35(34-27(25)21-8-9-21)17-20-7-11-26(32-16-20)37-23-4-2-1-3-5-23/h1-7,10-14,16,18,21H,8-9,15,17H2,(H2,30,31)(H,33,36)
InChIKeyMDTXJNQVRIMIES-UHFFFAOYSA-N
MW490.57 g/mol
LogP5.06
Rot. Bonds8

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

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide (PubChem CID 86343476) has the molecular formula C29H26N6O2 and a molecular weight of 490.57 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide
PubChem CID86343476
Molecular FormulaC29H26N6O2
Molecular Weight490.57 g/mol
Exact Mass490.21
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Oc5ccccc5)nc4)nc3C3CC3)ccc12
InChIInChI=1S/C29H26N6O2/c30-28-24-10-6-19(14-22(24)12-13-31-28)15-33-29(36)25-18-35(34-27(25)21-8-9-21)17-20-7-11-26(32-16-20)37-23-4-2-1-3-5-23/h1-7,10-14,16,18,21H,8-9,15,17H2,(H2,30,31)(H,33,36)
InChIKeyMDTXJNQVRIMIES-UHFFFAOYSA-N
XLogP5.06
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.57
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Related Compounds

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 56835923
4-(1-methylpiperidin-4-yl)oxy-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]benzamide
CID 132056693
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[[4-(phenoxymethyl)phenyl]methyl]pyrazole-4-carboxamide
CID 56835798
N-[[6-amino-4-(3,3-dimethyl-2-oxobutoxy)-2-methyl-3-pyridinyl]methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide
CID 58081227
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(6-methoxynaphthalen-2-yl)methyl]pyrazole-4-carboxamide
CID 58081299
3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
CID 73336036
US9533987, example 55
CID 86342512
US9533987, example 71
CID 86343083
US9533987, example 75
CID 86343085
6-(3-methylpyrazol-1-yl)-N-[4-[[3-[5-(trifluoromethyl)pyridin-2-yl]oxyphenyl]methylidene]cyclohexyl]pyridine-3-carboxamide
CID 89463750
4-(difluoromethoxy)-N-[6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 132056771
4-(difluoromethoxy)-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 132056844

Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide (CID 86343476) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(Oc5ccccc5)nc4)nc3C3CC3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The InChIKey is MDTXJNQVRIMIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O2/c30-28-24-10-6-19(14-22(24)12-13-31-28)15-33-29(36)25-18-35(34-27(25)21-8-9-21)17-20-7-11-26(32-16-20)37-23-4-2-1-3-5-23/h1-7,10-14,16,18,21H,8-9,15,17H2,(H2,30,31)(H,33,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide has a molecular weight of 490.57 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-phenoxy-3-pyridinyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86343476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).