N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide

C27H29N5O2 — CID 158199774

IUPACN-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide
SMILESCn1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)c1CN
InChIInChI=1S/C27H29N5O2/c1-32-25(15-28)24(17-30-32)19-7-8-20-16-29-26(14-21(20)13-19)31-27(33)18-9-11-23(12-10-18)34-22-5-3-2-4-6-22/h7-14,16-17,22H,2-6,15,28H2,1H3,(H,29,31,33)
InChIKeyZCPYFWFDZMNEDA-UHFFFAOYSA-N
MW455.56 g/mol
LogP5.06
Rot. Bonds6

About N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide

N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide (PubChem CID 158199774) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide.

Molecular Properties

Compound NameN-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide
PubChem CID158199774
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC NameN-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide
SMILESCn1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)c1CN
InChIInChI=1S/C27H29N5O2/c1-32-25(15-28)24(17-30-32)19-7-8-20-16-29-26(14-21(20)13-19)31-27(33)18-9-11-23(12-10-18)34-22-5-3-2-4-6-22/h7-14,16-17,22H,2-6,15,28H2,1H3,(H,29,31,33)
InChIKeyZCPYFWFDZMNEDA-UHFFFAOYSA-N
XLogP5.06
TPSA95.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-methylbenzamide
CID 160845626
4-methyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]benzamide
CID 157330399
N-[6-(1,3-oxazol-5-yl)isoquinolin-3-yl]-4-piperidin-3-yloxybenzamide
CID 139362921
1-(4-cyclohexyloxyphenyl)-2-[6-(2,3-dimethylimidazol-4-yl)isoquinolin-3-yl]ethanone
CID 157140304
1-(4-cyclohexyloxyphenyl)-2-[6-(1-methyltriazol-4-yl)isoquinolin-3-yl]ethanone
CID 158644367
N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]-4-(2-methylpropyl)cyclohexane-1-carboxamide
CID 135302487
4-(difluoromethoxy)-N-[6-[5-(hydroxymethyl)-1-methylpyrazol-4-yl]-2,7-naphthyridin-3-yl]benzamide
CID 138587059
4-fluoro-N-[6-[1-methyl-5-(pyrrolidin-1-ylmethyl)pyrazol-4-yl]-2,7-naphthyridin-3-yl]benzamide
CID 138588716
1-(4-cyclohexyloxyphenyl)-2-[6-(1,3,4-thiadiazol-2-yl)isoquinolin-3-yl]ethanone
CID 158045156
1,4-diethyl-N-[6-[1-methyl-5-(piperidin-1-ylmethyl)pyrazol-4-yl]isoquinolin-3-yl]piperidine-4-carboxamide
CID 166702221
ethenyl N-methyl-3-[(4-piperidin-4-yloxybenzoyl)amino]isoquinoline-6-carboximidothioate
CID 134575874
N-[6-(4,5-dimethyl-1,3-thiazol-2-yl)isoquinolin-3-yl]-3-(1-methylpiperidin-4-yl)oxybenzamide
CID 166786927

Frequently Asked Questions

What is the IUPAC name of N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide?
The IUPAC name of N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide (CID 158199774) is N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide.
What is the SMILES notation for N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide?
The canonical SMILES for N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide is Cn1ncc(-c2ccc3cnc(NC(=O)c4ccc(OC5CCCCC5)cc4)cc3c2)c1CN.
What is the InChIKey of N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide?
The InChIKey is ZCPYFWFDZMNEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-32-25(15-28)24(17-30-32)19-7-8-20-16-29-26(14-21(20)13-19)31-27(33)18-9-11-23(12-10-18)34-22-5-3-2-4-6-22/h7-14,16-17,22H,2-6,15,28H2,1H3,(H,29,31,33).
What are the key properties of N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide?
N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide has a molecular weight of 455.56 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[5-(aminomethyl)-1-methylpyrazol-4-yl]isoquinolin-3-yl]-4-cyclohexyloxybenzamide is sourced from PubChem (CID 158199774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).