N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

C28H29N7O2 — CID 121366348

IUPACN-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1C
InChIInChI=1S/C28H29N7O2/c1-19-22(8-9-24-23(19)10-12-30-27(24)29)14-31-28(36)25-17-35(33-26(25)18-37-2)16-21-6-4-20(5-7-21)15-34-13-3-11-32-34/h3-13,17H,14-16,18H2,1-2H3,(H2,29,30)(H,31,36)
InChIKeyPHIJQNWPPQPKQQ-UHFFFAOYSA-N
MW495.59 g/mol
LogP3.69
Rot. Bonds9

About N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide

N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121366348) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121366348
Molecular FormulaC28H29N7O2
Molecular Weight495.59 g/mol
Exact Mass495.24
IUPAC NameN-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1C
InChIInChI=1S/C28H29N7O2/c1-19-22(8-9-24-23(19)10-12-30-27(24)29)14-31-28(36)25-17-35(33-26(25)18-37-2)16-21-6-4-20(5-7-21)15-34-13-3-11-32-34/h3-13,17H,14-16,18H2,1-2H3,(H2,29,30)(H,31,36)
InChIKeyPHIJQNWPPQPKQQ-UHFFFAOYSA-N
XLogP3.69
TPSA112.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.59
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

US9533987, example 31
CID 86344746
US9533987, example 76
CID 86343086
US10364238, Example 32
CID 121365092
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-(naphthalen-2-ylmethyl)pyrazole-4-carboxamide
CID 56836859
1-(6-pyrrolidin-1-yl-pyridin-3-ylmethyl)-3-trifluoromethyl-1H-pyrazole-4-carboxylic acid (1-amino-isoquinolin-6-ylmethyl)-amide
CID 86280656
US9533987, example 54
CID 86342511
US9533987, example 55
CID 86342512
US9533987, example 56
CID 86342513
US9533987, example 57
CID 86342514
US9533987, example 58
CID 86342515
US9533987, example 59
CID 86342694
US9533987, example 60
CID 86342695

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 121366348) is N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1C.
What is the InChIKey of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is PHIJQNWPPQPKQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-19-22(8-9-24-23(19)10-12-30-27(24)29)14-31-28(36)25-17-35(33-26(25)18-37-2)16-21-6-4-20(5-7-21)15-34-13-3-11-32-34/h3-13,17H,14-16,18H2,1-2H3,(H2,29,30)(H,31,36).
What are the key properties of N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 495.59 g/mol, XLogP of 3.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121366348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).