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

C27H27N7O2 — CID 86344932

IUPACN-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(CO)n3)cc2)c1
InChIInChI=1S/C27H27N7O2/c1-18-11-31-33(13-18)14-19-2-4-20(5-3-19)15-34-16-24(25(17-35)32-34)27(36)30-12-21-6-7-23-22(10-21)8-9-29-26(23)28/h2-11,13,16,35H,12,14-15,17H2,1H3,(H2,28,29)(H,30,36)
InChIKeyVMIWCYSSHRTVOL-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.04
Rot. Bonds8

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

N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 86344932) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
PubChem CID86344932
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC NameN-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
SMILESCc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(CO)n3)cc2)c1
InChIInChI=1S/C27H27N7O2/c1-18-11-31-33(13-18)14-19-2-4-20(5-3-19)15-34-16-24(25(17-35)32-34)27(36)30-12-21-6-7-23-22(10-21)8-9-29-26(23)28/h2-11,13,16,35H,12,14-15,17H2,1H3,(H2,28,29)(H,30,36)
InChIKeyVMIWCYSSHRTVOL-UHFFFAOYSA-N
XLogP3.04
TPSA123.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide (CID 86344932) is N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-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-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is Cc1cnn(Cc2ccc(Cn3cc(C(=O)NCc4ccc5c(N)nccc5c4)c(CO)n3)cc2)c1.
What is the InChIKey of N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is VMIWCYSSHRTVOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-18-11-31-33(13-18)14-19-2-4-20(5-3-19)15-34-16-24(25(17-35)32-34)27(36)30-12-21-6-7-23-22(10-21)8-9-29-26(23)28/h2-11,13,16,35H,12,14-15,17H2,1H3,(H2,28,29)(H,30,36).
What are the key properties of N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 481.56 g/mol, XLogP of 3.04, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-aminoisoquinolin-6-yl)methyl]-3-(hydroxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 86344932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).