N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide

C23H30N4O2 — CID 169417106

IUPACN-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide
SMILESCN1CCC(N(C)C(=O)C2CCC(NC(=O)c3cc4ccccc4cn3)CC2)C1
InChIInChI=1S/C23H30N4O2/c1-26-12-11-20(15-26)27(2)23(29)16-7-9-19(10-8-16)25-22(28)21-13-17-5-3-4-6-18(17)14-24-21/h3-6,13-14,16,19-20H,7-12,15H2,1-2H3,(H,25,28)
InChIKeyWUHYVWGQOLTSDD-UHFFFAOYSA-N
MW394.52 g/mol
LogP2.69
Rot. Bonds4

About N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide

N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide (PubChem CID 169417106) has the molecular formula C23H30N4O2 and a molecular weight of 394.52 g/mol. Its IUPAC name is N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide
PubChem CID169417106
Molecular FormulaC23H30N4O2
Molecular Weight394.52 g/mol
Exact Mass394.24
IUPAC NameN-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide
SMILESCN1CCC(N(C)C(=O)C2CCC(NC(=O)c3cc4ccccc4cn3)CC2)C1
InChIInChI=1S/C23H30N4O2/c1-26-12-11-20(15-26)27(2)23(29)16-7-9-19(10-8-16)25-22(28)21-13-17-5-3-4-6-18(17)14-24-21/h3-6,13-14,16,19-20H,7-12,15H2,1-2H3,(H,25,28)
InChIKeyWUHYVWGQOLTSDD-UHFFFAOYSA-N
XLogP2.69
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide?
The IUPAC name of N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide (CID 169417106) is N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide.
What is the SMILES notation for N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide?
The canonical SMILES for N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide is CN1CCC(N(C)C(=O)C2CCC(NC(=O)c3cc4ccccc4cn3)CC2)C1.
What is the InChIKey of N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide?
The InChIKey is WUHYVWGQOLTSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2/c1-26-12-11-20(15-26)27(2)23(29)16-7-9-19(10-8-16)25-22(28)21-13-17-5-3-4-6-18(17)14-24-21/h3-6,13-14,16,19-20H,7-12,15H2,1-2H3,(H,25,28).
What are the key properties of N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide?
N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide has a molecular weight of 394.52 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[methyl-(1-methylpyrrolidin-3-yl)carbamoyl]cyclohexyl]isoquinoline-3-carboxamide is sourced from PubChem (CID 169417106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).