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

C28H29N7O3 — CID 121366597

IUPACN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1OC
InChIInChI=1S/C28H29N7O3/c1-37-18-25-24(17-35(33-25)16-20-6-4-19(5-7-20)15-34-13-3-11-32-34)28(36)31-14-21-8-9-23-22(26(21)38-2)10-12-30-27(23)29/h3-13,17H,14-16,18H2,1-2H3,(H2,29,30)(H,31,36)
InChIKeyWJHZHSVFOVFBSM-UHFFFAOYSA-N
MW511.59 g/mol
LogP3.39
Rot. Bonds10

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

N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (PubChem CID 121366597) has the molecular formula C28H29N7O3 and a molecular weight of 511.59 g/mol. Its IUPAC name is N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
PubChem CID121366597
Molecular FormulaC28H29N7O3
Molecular Weight511.59 g/mol
Exact Mass511.23
IUPAC NameN-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide
SMILESCOCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1OC
InChIInChI=1S/C28H29N7O3/c1-37-18-25-24(17-35(33-25)16-20-6-4-19(5-7-20)15-34-13-3-11-32-34)28(36)31-14-21-8-9-23-22(26(21)38-2)10-12-30-27(23)29/h3-13,17H,14-16,18H2,1-2H3,(H2,29,30)(H,31,36)
InChIKeyWJHZHSVFOVFBSM-UHFFFAOYSA-N
XLogP3.39
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.59
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121366358
N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 121366256
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-2-cyclopropyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]imidazole-4-carboxamide
CID 121366423
N-[(1-amino-7-fluoroisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 121366383
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-5-methyl-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 121366342
N-[(1-amino-5-methylisoquinolin-6-yl)methyl]-1-[[4-[(4-fluoropyrazol-1-yl)methyl]phenyl]methyl]-5-(methoxymethyl)-1,2,4-triazole-3-carboxamide
CID 121366456
N-[(1-amino-5-fluoroisoquinolin-6-yl)methyl]-5-(methoxymethyl)-1-[[4-[(4-methylpyrazol-1-yl)methyl]phenyl]methyl]-1,2,4-triazole-3-carboxamide
CID 121366302
N-[(4-chloro-3-fluoro-2-pyridinyl)methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301812
N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(2,3,4-trimethoxyphenyl)acetamide
CID 25404296
3-(methoxymethyl)-N-[(6-methyl-3-pyridinyl)methyl]-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 121365092
N-[[5-(difluoromethyl)-3-fluoro-4-methoxy-2-pyridinyl]methyl]-3-(methoxymethyl)-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrazole-4-carboxamide
CID 139301846
1-[[4-(chloromethyl)-3-fluorophenyl]methyl]-N-[(3-fluoro-4-methoxy-2-pyridinyl)methyl]-3-(methoxymethyl)pyrazole-4-carboxamide
CID 142600893

Frequently Asked Questions

What is the IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide (CID 121366597) is N-[(1-amino-5-methoxyisoquinolin-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-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is COCc1nn(Cc2ccc(Cn3cccn3)cc2)cc1C(=O)NCc1ccc2c(N)nccc2c1OC.
What is the InChIKey of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
The InChIKey is WJHZHSVFOVFBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O3/c1-37-18-25-24(17-35(33-25)16-20-6-4-19(5-7-20)15-34-13-3-11-32-34)28(36)31-14-21-8-9-23-22(26(21)38-2)10-12-30-27(23)29/h3-13,17H,14-16,18H2,1-2H3,(H2,29,30)(H,31,36).
What are the key properties of N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide?
N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide has a molecular weight of 511.59 g/mol, XLogP of 3.39, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-amino-5-methoxyisoquinolin-6-yl)methyl]-3-(methoxymethyl)-1-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 121366597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).