3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate

C32H38N4O3S — CID 18789238

IUPAC3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCSC1=NC(c2ccc3ccccc3n2)C(C(=O)OCCCc2ccccc2)=C(COCCN2CCCCC2)N1
InChIInChI=1S/C32H38N4O3S/c1-40-32-34-28(23-38-22-20-36-18-8-3-9-19-36)29(31(37)39-21-10-13-24-11-4-2-5-12-24)30(35-32)27-17-16-25-14-6-7-15-26(25)33-27/h2,4-7,11-12,14-17,30H,3,8-10,13,18-23H2,1H3,(H,34,35)
InChIKeySNARSHIJAKKXPK-UHFFFAOYSA-N
MW558.75 g/mol
LogP5.53
Rot. Bonds11

About 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate

3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate (PubChem CID 18789238) has the molecular formula C32H38N4O3S and a molecular weight of 558.75 g/mol. Its IUPAC name is 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate
PubChem CID18789238
Molecular FormulaC32H38N4O3S
Molecular Weight558.75 g/mol
Exact Mass558.27
IUPAC Name3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate
SMILESCSC1=NC(c2ccc3ccccc3n2)C(C(=O)OCCCc2ccccc2)=C(COCCN2CCCCC2)N1
InChIInChI=1S/C32H38N4O3S/c1-40-32-34-28(23-38-22-20-36-18-8-3-9-19-36)29(31(37)39-21-10-13-24-11-4-2-5-12-24)30(35-32)27-17-16-25-14-6-7-15-26(25)33-27/h2,4-7,11-12,14-17,30H,3,8-10,13,18-23H2,1H3,(H,34,35)
InChIKeySNARSHIJAKKXPK-UHFFFAOYSA-N
XLogP5.53
TPSA76.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.75
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate with MolForge

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Related Compounds

3-phenylpropyl 4-(4-methoxyphenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789228
3-phenylpropyl 4-(cyclohexen-1-yl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 139909444
2-phenoxyethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789237
3-phenylpropyl 6-(2-aminoethoxymethyl)-4-(3,4-dichlorophenyl)-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 18789281
2-(3-methylphenoxy)ethyl 4-(3,4-dichlorophenyl)-2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 18789274
3-phenylpropyl 4-(4-cyanophenyl)-2-(furan-2-yl)-6-(2-piperidin-1-ylethoxymethyl)-1,4-dihydropyrimidine-5-carboxylate
CID 22005510
4-(4-bromophenyl)-2-methylsulfanyl-3-(3-phenylpropyl)-6-(2-piperidin-1-ylethoxymethyl)-4H-pyrimidine-5-carboxylic acid
CID 70113130
3-phenylpropyl 4-(3,4-dichlorophenyl)-6-[2-(diethylamino)ethylsulfanylmethyl]-2-methylsulfanyl-1,4-dihydropyrimidine-5-carboxylate
CID 18789240
8-piperidin-1-yloctyl N-(4-phenylbutyl)carbamate
CID 11825276
5-piperidin-1-ylpentyl N-(4-phenylbutyl)carbamate
CID 10882540
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534
4-(3-chlorophenyl)-5-(3,3-diphenylpropoxycarbonyl)-2-methyl-6-(2-pyrrolidin-1-ylethoxymethyl)-1,4-dihydropyridine-3-carboxylic acid
CID 58913068

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The IUPAC name of 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate (CID 18789238) is 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate.
What is the SMILES notation for 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The canonical SMILES for 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate is CSC1=NC(c2ccc3ccccc3n2)C(C(=O)OCCCc2ccccc2)=C(COCCN2CCCCC2)N1.
What is the InChIKey of 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
The InChIKey is SNARSHIJAKKXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N4O3S/c1-40-32-34-28(23-38-22-20-36-18-8-3-9-19-36)29(31(37)39-21-10-13-24-11-4-2-5-12-24)30(35-32)27-17-16-25-14-6-7-15-26(25)33-27/h2,4-7,11-12,14-17,30H,3,8-10,13,18-23H2,1H3,(H,34,35).
What are the key properties of 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate?
3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate has a molecular weight of 558.75 g/mol, XLogP of 5.53, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-methylsulfanyl-6-(2-piperidin-1-ylethoxymethyl)-4-quinolin-2-yl-1,4-dihydropyrimidine-5-carboxylate is sourced from PubChem (CID 18789238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).