ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate

C26H32N2O4S — CID 100891795

IUPACethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)C1
InChIInChI=1S/C26H32N2O4S/c1-4-32-26(31)18-9-7-13-27(16-18)25(30)22-19-10-5-6-11-20(19)24(29)28(15-17(2)3)23(22)21-12-8-14-33-21/h5-6,8,10-12,14,17-18,22-23H,4,7,9,13,15-16H2,1-3H3/t18-,22+,23+/m1/s1
InChIKeyCDGGDDLJRHABSP-LEOXJPRUSA-N
MW468.62 g/mol
LogP4.49
Rot. Bonds6

About ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate

ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate (PubChem CID 100891795) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate
PubChem CID100891795
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Nameethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)C1
InChIInChI=1S/C26H32N2O4S/c1-4-32-26(31)18-9-7-13-27(16-18)25(30)22-19-10-5-6-11-20(19)24(29)28(15-17(2)3)23(22)21-12-8-14-33-21/h5-6,8,10-12,14,17-18,22-23H,4,7,9,13,15-16H2,1-3H3/t18-,22+,23+/m1/s1
InChIKeyCDGGDDLJRHABSP-LEOXJPRUSA-N
XLogP4.49
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

(3S,4R)-4-(azepane-1-carbonyl)-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92704586
ethyl 1-(2-cyclopentyl-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl)piperidine-4-carboxylate
CID 22549411
ethyl (3R)-1-[(13S,13aS)-2,3-diethoxy-8-oxo-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinoline-13-carbonyl]piperidine-3-carboxylate
CID 92656400
4-[4-(4-acetylphenyl)piperazine-1-carbonyl]-2-(2-methylpropyl)-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 22549304
(3S,4S)-2-(2-methylpropyl)-1-oxo-N-(2-piperidin-1-ylethyl)-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 92701141
(3R,4S)-N-[(2S)-butan-2-yl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938523
ethyl 2-[[2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]amino]benzoate
CID 22549255
N,N-diethyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 22549259
(3S,4R)-2-(2-methylpropyl)-4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-3-thiophen-2-yl-3,4-dihydroisoquinolin-1-one
CID 92686577
(3R,4R)-N-methoxy-N-methyl-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938622
(3S,4S)-N-[(1R,2R)-2-methylcyclohexyl]-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 129419456
(3S,4R)-N-(4-hydroxycyclohexyl)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carboxamide
CID 124938411

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate (CID 100891795) is ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(C(=O)[C@H]2c3ccccc3C(=O)N(CC(C)C)[C@H]2c2cccs2)C1.
What is the InChIKey of ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is CDGGDDLJRHABSP-LEOXJPRUSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-4-32-26(31)18-9-7-13-27(16-18)25(30)22-19-10-5-6-11-20(19)24(29)28(15-17(2)3)23(22)21-12-8-14-33-21/h5-6,8,10-12,14,17-18,22-23H,4,7,9,13,15-16H2,1-3H3/t18-,22+,23+/m1/s1.
What are the key properties of ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate?
ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 468.62 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[(3R,4S)-2-(2-methylpropyl)-1-oxo-3-thiophen-2-yl-3,4-dihydroisoquinoline-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 100891795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).