ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate

C27H32N2O4S — CID 22549411

IUPACethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)CC1
InChIInChI=1S/C27H32N2O4S/c1-2-33-27(32)18-13-15-28(16-14-18)26(31)23-20-10-5-6-11-21(20)25(30)29(19-8-3-4-9-19)24(23)22-12-7-17-34-22/h5-7,10-12,17-19,23-24H,2-4,8-9,13-16H2,1H3
InChIKeySXCDQCXTADHHOY-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.77
Rot. Bonds5

About ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate

ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate (PubChem CID 22549411) has the molecular formula C27H32N2O4S and a molecular weight of 480.63 g/mol. Its IUPAC name is ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate
PubChem CID22549411
Molecular FormulaC27H32N2O4S
Molecular Weight480.63 g/mol
Exact Mass480.21
IUPAC Nameethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)CC1
InChIInChI=1S/C27H32N2O4S/c1-2-33-27(32)18-13-15-28(16-14-18)26(31)23-20-10-5-6-11-21(20)25(30)29(19-8-3-4-9-19)24(23)22-12-7-17-34-22/h5-7,10-12,17-19,23-24H,2-4,8-9,13-16H2,1H3
InChIKeySXCDQCXTADHHOY-UHFFFAOYSA-N
XLogP4.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate (CID 22549411) is ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)C2c3ccccc3C(=O)N(C3CCCC3)C2c2cccs2)CC1.
What is the InChIKey of ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is SXCDQCXTADHHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O4S/c1-2-33-27(32)18-13-15-28(16-14-18)26(31)23-20-10-5-6-11-21(20)25(30)29(19-8-3-4-9-19)24(23)22-12-7-17-34-22/h5-7,10-12,17-19,23-24H,2-4,8-9,13-16H2,1H3.
What are the key properties of ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate?
ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 480.63 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 22549411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).