dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C30H48N4O5 — CID 131737244

IUPACdimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1[C@H]1CC[C@@H](C(=O)NCCCN2CCN(C3CCCCC3)CC2)C1
InChIInChI=1S/C30H48N4O5/c1-20-25(29(36)38-3)27(26(21(2)32-20)30(37)39-4)22-11-12-23(19-22)28(35)31-13-8-14-33-15-17-34(18-16-33)24-9-6-5-7-10-24/h22-24,27,32H,5-19H2,1-4H3,(H,31,35)/t22-,23+/m0/s1
InChIKeyUMYOKDNWKRBUPZ-XZOQPEGZSA-N
MW544.74 g/mol
LogP2.97
Rot. Bonds9

About dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 131737244) has the molecular formula C30H48N4O5 and a molecular weight of 544.74 g/mol. Its IUPAC name is dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID131737244
Molecular FormulaC30H48N4O5
Molecular Weight544.74 g/mol
Exact Mass544.36
IUPAC Namedimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1[C@H]1CC[C@@H](C(=O)NCCCN2CCN(C3CCCCC3)CC2)C1
InChIInChI=1S/C30H48N4O5/c1-20-25(29(36)38-3)27(26(21(2)32-20)30(37)39-4)22-11-12-23(19-22)28(35)31-13-8-14-33-15-17-34(18-16-33)24-9-6-5-7-10-24/h22-24,27,32H,5-19H2,1-4H3,(H,31,35)/t22-,23+/m0/s1
InChIKeyUMYOKDNWKRBUPZ-XZOQPEGZSA-N
XLogP2.97
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.74
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 4-[3-[3-[4-(3-methoxyphenyl)piperidin-1-yl]propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10144521
dimethyl 4-[4-[3-(4-cyclohexylpiperidin-1-yl)propylcarbamoylamino]butyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10280696
3-(3-piperidin-1-ylpropylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103549965
4-[3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1H-pyrazine-3,5-dicarboxylic acid
CID 21263966
4-[3-[3-(4-cyclopentylpiperazin-1-yl)propylcarbamoylamino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 18403295
4-amino-3-methyl-N-(3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 55139778
3-amino-4-methyl-N-(3-pyrrolidin-1-ylpropyl)cyclohexane-1-carboxamide
CID 62993831
N-[3-(azepan-1-yl)propyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 3244152
methyl 3-(4-cyclopentylpiperazin-1-yl)propanoate
CID 60745212
1-[3-(4-cyclohexylpiperazin-1-yl)propyl]-3-(4-methoxyphenyl)thiourea
CID 12005199
(3R)-1-cyclopentyl-5-oxo-N-(3-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 7030812
(3S)-1-cyclopentyl-5-oxo-N-(3-pyrrolidin-1-ylpropyl)pyrrolidine-3-carboxamide
CID 7030810

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 131737244) is dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1[C@H]1CC[C@@H](C(=O)NCCCN2CCN(C3CCCCC3)CC2)C1.
What is the InChIKey of dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UMYOKDNWKRBUPZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C30H48N4O5/c1-20-25(29(36)38-3)27(26(21(2)32-20)30(37)39-4)22-11-12-23(19-22)28(35)31-13-8-14-33-15-17-34(18-16-33)24-9-6-5-7-10-24/h22-24,27,32H,5-19H2,1-4H3,(H,31,35)/t22-,23+/m0/s1.
What are the key properties of dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 544.74 g/mol, XLogP of 2.97, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[(1S,3R)-3-[3-(4-cyclohexylpiperazin-1-yl)propylcarbamoyl]cyclopentyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 131737244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).