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

C27H29N7O — CID 86343474

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCCC5)nc4)nc3C3CC3)ccc12
InChIInChI=1S/C27H29N7O/c28-26-22-7-3-18(13-21(22)9-10-29-26)14-31-27(35)23-17-34(32-25(23)20-5-6-20)16-19-4-8-24(30-15-19)33-11-1-2-12-33/h3-4,7-10,13,15,17,20H,1-2,5-6,11-12,14,16H2,(H2,28,29)(H,31,35)
InChIKeyPMJBHWGXJWWQJR-UHFFFAOYSA-N
MW467.58 g/mol
LogP3.86
Rot. Bonds7

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

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide (PubChem CID 86343474) has the molecular formula C27H29N7O and a molecular weight of 467.58 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
PubChem CID86343474
Molecular FormulaC27H29N7O
Molecular Weight467.58 g/mol
Exact Mass467.24
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide
SMILESNc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCCC5)nc4)nc3C3CC3)ccc12
InChIInChI=1S/C27H29N7O/c28-26-22-7-3-18(13-21(22)9-10-29-26)14-31-27(35)23-17-34(32-25(23)20-5-6-20)16-19-4-8-24(30-15-19)33-11-1-2-12-33/h3-4,7-10,13,15,17,20H,1-2,5-6,11-12,14,16H2,(H2,28,29)(H,31,35)
InChIKeyPMJBHWGXJWWQJR-UHFFFAOYSA-N
XLogP3.86
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.86
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-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide (CID 86343474) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(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-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide is Nc1nccc2cc(CNC(=O)c3cn(Cc4ccc(N5CCCC5)nc4)nc3C3CC3)ccc12.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
The InChIKey is PMJBHWGXJWWQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O/c28-26-22-7-3-18(13-21(22)9-10-29-26)14-31-27(35)23-17-34(32-25(23)20-5-6-20)16-19-4-8-24(30-15-19)33-11-1-2-12-33/h3-4,7-10,13,15,17,20H,1-2,5-6,11-12,14,16H2,(H2,28,29)(H,31,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide has a molecular weight of 467.58 g/mol, XLogP of 3.86, 7 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-pyrrolidin-1-yl-3-pyridinyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86343474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).