N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide

C27H31N7O2 — CID 86343279

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESCOCCN(C)c1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cn1
InChIInChI=1S/C27H31N7O2/c1-33(11-12-36-2)24-8-4-19(15-30-24)16-34-17-23(25(32-34)20-5-6-20)27(35)31-14-18-3-7-22-21(13-18)9-10-29-26(22)28/h3-4,7-10,13,15,17,20H,5-6,11-12,14,16H2,1-2H3,(H2,28,29)(H,31,35)
InChIKeyNMSFIEGOGDYLKU-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.35
Rot. Bonds10

About N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide

N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide (PubChem CID 86343279) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide
PubChem CID86343279
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide
SMILESCOCCN(C)c1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cn1
InChIInChI=1S/C27H31N7O2/c1-33(11-12-36-2)24-8-4-19(15-30-24)16-34-17-23(25(32-34)20-5-6-20)27(35)31-14-18-3-7-22-21(13-18)9-10-29-26(22)28/h3-4,7-10,13,15,17,20H,5-6,11-12,14,16H2,1-2H3,(H2,28,29)(H,31,35)
InChIKeyNMSFIEGOGDYLKU-UHFFFAOYSA-N
XLogP3.35
TPSA111.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide (CID 86343279) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide is COCCN(C)c1ccc(Cn2cc(C(=O)NCc3ccc4c(N)nccc4c3)c(C3CC3)n2)cn1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide?
The InChIKey is NMSFIEGOGDYLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-33(11-12-36-2)24-8-4-19(15-30-24)16-34-17-23(25(32-34)20-5-6-20)27(35)31-14-18-3-7-22-21(13-18)9-10-29-26(22)28/h3-4,7-10,13,15,17,20H,5-6,11-12,14,16H2,1-2H3,(H2,28,29)(H,31,35).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-cyclopropyl-1-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 3.35, 10 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-[[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86343279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).