2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide

C26H33N5O2 — CID 98126389

IUPAC2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1cc(C2CCC(CNC(=O)CCc3c(C)n[nH]c3C)CC2)nc2ccccc12
InChIInChI=1S/C26H33N5O2/c1-16-20(17(2)31-30-16)12-13-25(32)28-15-18-8-10-19(11-9-18)24-14-22(26(33)27-3)21-6-4-5-7-23(21)29-24/h4-7,14,18-19H,8-13,15H2,1-3H3,(H,27,33)(H,28,32)(H,30,31)
InChIKeyRCQSPFKGNNQKJJ-UHFFFAOYSA-N
MW447.58 g/mol
LogP3.96
Rot. Bonds7

About 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide

2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide (PubChem CID 98126389) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide.

Molecular Properties

Compound Name2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide
PubChem CID98126389
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide
SMILESCNC(=O)c1cc(C2CCC(CNC(=O)CCc3c(C)n[nH]c3C)CC2)nc2ccccc12
InChIInChI=1S/C26H33N5O2/c1-16-20(17(2)31-30-16)12-13-25(32)28-15-18-8-10-19(11-9-18)24-14-22(26(33)27-3)21-6-4-5-7-23(21)29-24/h4-7,14,18-19H,8-13,15H2,1-3H3,(H,27,33)(H,28,32)(H,30,31)
InChIKeyRCQSPFKGNNQKJJ-UHFFFAOYSA-N
XLogP3.96
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide?
The IUPAC name of 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide (CID 98126389) is 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide.
What is the SMILES notation for 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide?
The canonical SMILES for 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide is CNC(=O)c1cc(C2CCC(CNC(=O)CCc3c(C)n[nH]c3C)CC2)nc2ccccc12.
What is the InChIKey of 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide?
The InChIKey is RCQSPFKGNNQKJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-16-20(17(2)31-30-16)12-13-25(32)28-15-18-8-10-19(11-9-18)24-14-22(26(33)27-3)21-6-4-5-7-23(21)29-24/h4-7,14,18-19H,8-13,15H2,1-3H3,(H,27,33)(H,28,32)(H,30,31).
What are the key properties of 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide?
2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide has a molecular weight of 447.58 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoylamino]methyl]cyclohexyl]-N-methylquinoline-4-carboxamide is sourced from PubChem (CID 98126389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).