4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide

C22H27N5O — CID 163798960

IUPAC4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCN(C)CC1CCC(C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1
InChIInChI=1S/C22H27N5O/c1-27(2)14-15-3-5-16(6-4-15)22(28)26-21-10-19-9-17(20-12-24-25-13-20)7-8-18(19)11-23-21/h7-13,15-16H,3-6,14H2,1-2H3,(H,24,25)(H,23,26,28)
InChIKeyNDHMCFXYPRMGIR-UHFFFAOYSA-N
MW377.49 g/mol
LogP3.93
Rot. Bonds5

About 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide

4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (PubChem CID 163798960) has the molecular formula C22H27N5O and a molecular weight of 377.49 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
PubChem CID163798960
Molecular FormulaC22H27N5O
Molecular Weight377.49 g/mol
Exact Mass377.22
IUPAC Name4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
SMILESCN(C)CC1CCC(C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1
InChIInChI=1S/C22H27N5O/c1-27(2)14-15-3-5-16(6-4-15)22(28)26-21-10-19-9-17(20-12-24-25-13-20)7-8-18(19)11-23-21/h7-13,15-16H,3-6,14H2,1-2H3,(H,24,25)(H,23,26,28)
InChIKeyNDHMCFXYPRMGIR-UHFFFAOYSA-N
XLogP3.93
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]carbamoyl]piperidin-1-yl]acetic acid
CID 166687833
2-[methyl-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]amino]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 135254279
N-[4-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]cyclohexyl]acetamide
CID 58082313
1-N,1-N-diethyl-2-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]prop-2-ene-1,2-diamine
CID 166954887
N-[1-[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]ethenyl]-6-(1H-pyrazol-4-yl)isoquinolin-3-amine
CID 166954882
4-amino-N-[6-(2-methyl-1,3-oxazol-5-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide
CID 138559188
N-[7-(1H-indazol-6-yl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 57410850
1-(3,3-difluorocyclobutyl)-2-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]ethanone
CID 149486179
N-[2-oxo-2-[[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]amino]ethyl]-1-phenylcyclopropane-1-carboxamide
CID 59224427
N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]-3-[4-(trifluoromethyl)phenyl]propanamide
CID 58082338
N-[6-(piperidin-4-ylmethyl)isoquinolin-3-yl]cyclopropanecarboxamide
CID 71220844
2-(3-oxo-1H-isoindol-2-yl)-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]acetamide
CID 59224422

Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The IUPAC name of 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide (CID 163798960) is 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is CN(C)CC1CCC(C(=O)Nc2cc3cc(-c4cn[nH]c4)ccc3cn2)CC1.
What is the InChIKey of 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
The InChIKey is NDHMCFXYPRMGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O/c1-27(2)14-15-3-5-16(6-4-15)22(28)26-21-10-19-9-17(20-12-24-25-13-20)7-8-18(19)11-23-21/h7-13,15-16H,3-6,14H2,1-2H3,(H,24,25)(H,23,26,28).
What are the key properties of 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide?
4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide has a molecular weight of 377.49 g/mol, XLogP of 3.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 163798960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).