N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide

C30H41N5O — CID 135302487

IUPACN-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide
SMILESCC(C)CC1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1
InChIInChI=1S/C30H41N5O/c1-21(2)15-22-7-9-23(10-8-22)30(36)33-29-17-26-16-24(11-12-25(26)18-31-29)27-19-32-34(3)28(27)20-35-13-5-4-6-14-35/h11-12,16-19,21-23H,4-10,13-15,20H2,1-3H3,(H,31,33,36)
InChIKeyNPMDIGRNJUOYOY-UHFFFAOYSA-N
MW487.69 g/mol
LogP6.41
Rot. Bonds7

About N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide

N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide (PubChem CID 135302487) has the molecular formula C30H41N5O and a molecular weight of 487.69 g/mol. Its IUPAC name is N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide
PubChem CID135302487
Molecular FormulaC30H41N5O
Molecular Weight487.69 g/mol
Exact Mass487.33
IUPAC NameN-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide
SMILESCC(C)CC1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1
InChIInChI=1S/C30H41N5O/c1-21(2)15-22-7-9-23(10-8-22)30(36)33-29-17-26-16-24(11-12-25(26)18-31-29)27-19-32-34(3)28(27)20-35-13-5-4-6-14-35/h11-12,16-19,21-23H,4-10,13-15,20H2,1-3H3,(H,31,33,36)
InChIKeyNPMDIGRNJUOYOY-UHFFFAOYSA-N
XLogP6.41
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.69
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 157330399
4-(hydroxymethyl)-N-[3-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]-1,7-naphthyridin-6-yl]cyclohexane-1-carboxamide
CID 138590946
1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702221
N-[1-(1-ethyl-4-fluoropiperidin-4-yl)ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 166954543
1-benzoyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]-2,7-naphthyridin-3-yl]piperidine-4-carboxamide
CID 138588479
N-[6-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]isoquinolin-3-yl]cyclopropanecarboxamide
CID 138586383
1-benzoyl-N-[2-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]piperidine-4-carboxamide
CID 138590658
N-[1-[2-(4-cyclopropylpiperazin-1-yl)-4-pyridinyl]ethenyl]-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-amine
CID 145392566
tert-butyl 4-[2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]acetyl]piperidine-1-carboxylate
CID 158962308
N-[1-(2-methoxyethyl)-6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 140816462
2-(2-fluoroethyl)-N-[2-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]-1,6-naphthyridin-7-yl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 138590634
2-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-1-[1-[[1-(trifluoromethyl)cyclopropyl]methyl]piperidin-4-yl]ethanone
CID 161359265

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide?
The IUPAC name of N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide (CID 135302487) is N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide is CC(C)CC1CCC(C(=O)Nc2cc3cc(-c4cnn(C)c4CN4CCCCC4)ccc3cn2)CC1.
What is the InChIKey of N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide?
The InChIKey is NPMDIGRNJUOYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O/c1-21(2)15-22-7-9-23(10-8-22)30(36)33-29-17-26-16-24(11-12-25(26)18-31-29)27-19-32-34(3)28(27)20-35-13-5-4-6-14-35/h11-12,16-19,21-23H,4-10,13-15,20H2,1-3H3,(H,31,33,36).
What are the key properties of N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide?
N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide has a molecular weight of 487.69 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 135302487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).