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

C29H29N7O — CID 86344750

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C4CC4)n3)cc2)c1
InChIInChI=1S/C29H29N7O/c1-19-13-33-35(15-19)16-20-2-4-21(5-3-20)17-36-18-26(27(34-36)23-7-8-23)29(37)32-14-22-6-9-25-24(12-22)10-11-31-28(25)30/h2-6,9-13,15,18,23H,7-8,14,16-17H2,1H3,(H2,30,31)(H,32,37)
InChIKeyKEVAPGHQGBLBGH-UHFFFAOYSA-N
MW491.60 g/mol
LogP4.42
Rot. Bonds8

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

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 86344750) has the molecular formula C29H29N7O and a molecular weight of 491.60 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID86344750
Molecular FormulaC29H29N7O
Molecular Weight491.60 g/mol
Exact Mass491.24
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C4CC4)n3)cc2)c1
InChIInChI=1S/C29H29N7O/c1-19-13-33-35(15-19)16-20-2-4-21(5-3-20)17-36-18-26(27(34-36)23-7-8-23)29(37)32-14-22-6-9-25-24(12-22)10-11-31-28(25)30/h2-6,9-13,15,18,23H,7-8,14,16-17H2,1H3,(H2,30,31)(H,32,37)
InChIKeyKEVAPGHQGBLBGH-UHFFFAOYSA-N
XLogP4.42
TPSA103.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.60
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 86344750) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(C4CC4)n3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is KEVAPGHQGBLBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7O/c1-19-13-33-35(15-19)16-20-2-4-21(5-3-20)17-36-18-26(27(34-36)23-7-8-23)29(37)32-14-22-6-9-25-24(12-22)10-11-31-28(25)30/h2-6,9-13,15,18,23H,7-8,14,16-17H2,1H3,(H2,30,31)(H,32,37).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 491.60 g/mol, XLogP of 4.42, 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-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86344750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).