tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate

C33H36Cl2N2O5S — CID 59478371

IUPACtert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1sccc1CCNC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C33H36Cl2N2O5S/c1-33(2,3)42-32(41)29-19(15-17-43-29)14-16-36-30(39)27-21-8-4-5-9-22(21)31(40)37(25-10-6-7-11-26(25)38)28(27)23-13-12-20(34)18-24(23)35/h4-5,8-9,12-13,15,17-18,25-28,38H,6-7,10-11,14,16H2,1-3H3,(H,36,39)/t25-,26-,27+,28-/m0/s1
InChIKeyYMDGXYFVWMRKFT-BPXGVECKSA-N
MW643.63 g/mol
LogP6.95
Rot. Bonds7

About tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate

tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate (PubChem CID 59478371) has the molecular formula C33H36Cl2N2O5S and a molecular weight of 643.63 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
PubChem CID59478371
Molecular FormulaC33H36Cl2N2O5S
Molecular Weight643.63 g/mol
Exact Mass642.17
IUPAC Nametert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
SMILESCC(C)(C)OC(=O)c1sccc1CCNC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl
InChIInChI=1S/C33H36Cl2N2O5S/c1-33(2,3)42-32(41)29-19(15-17-43-29)14-16-36-30(39)27-21-8-4-5-9-22(21)31(40)37(25-10-6-7-11-26(25)38)28(27)23-13-12-20(34)18-24(23)35/h4-5,8-9,12-13,15,17-18,25-28,38H,6-7,10-11,14,16H2,1-3H3,(H,36,39)/t25-,26-,27+,28-/m0/s1
InChIKeyYMDGXYFVWMRKFT-BPXGVECKSA-N
XLogP6.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.63
LogP ≤ 56.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate with MolForge

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Related Compounds

(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1R,2R)-2-hydroxycyclohexyl]-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478372
tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
CID 70849908
tert-butyl 3-[2-[[(3R,4R)-3-(4-chlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]benzoate
CID 70850085
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-(2-pyrazol-1-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478428
2-(2-aminocyclohexyl)-3-(2,4-dichlorophenyl)-1-oxo-N-(2-phenylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 59478479
tert-butyl 4-[(3R,4R)-3-(2,4-dichlorophenyl)-1-oxo-4-(2-phenylethylcarbamoyl)-3,4-dihydroisoquinolin-2-yl]piperidine-1-carboxylate
CID 59478300
ethyl 3-[[(3R,4R)-2-cyclopentyl-3-(2,4-dichlorophenyl)-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]propanoate
CID 59478596
(3R,4R)-N-[(4-carbamoylphenyl)methoxy]-3-(2,4-dichlorophenyl)-2-[(1S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 137390334
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(2-pyridin-2-ylethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 137390339
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-N-(1,3-thiazol-2-ylmethyl)-3,4-dihydroisoquinoline-4-carboxamide
CID 118421505
(1-methylcyclobutyl) 4-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-(methanesulfonamido)cyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate
CID 163493853
(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-N-[[3-(oxocarbamoyl)phenyl]methoxy]-3,4-dihydroisoquinoline-4-carboxamide
CID 89098250

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?
The IUPAC name of tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate (CID 59478371) is tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?
The canonical SMILES for tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate is CC(C)(C)OC(=O)c1sccc1CCNC(=O)[C@@H]1c2ccccc2C(=O)N([C@H]2CCCC[C@@H]2O)[C@H]1c1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?
The InChIKey is YMDGXYFVWMRKFT-BPXGVECKSA-N. The full InChI is InChI=1S/C33H36Cl2N2O5S/c1-33(2,3)42-32(41)29-19(15-17-43-29)14-16-36-30(39)27-21-8-4-5-9-22(21)31(40)37(25-10-6-7-11-26(25)38)28(27)23-13-12-20(34)18-24(23)35/h4-5,8-9,12-13,15,17-18,25-28,38H,6-7,10-11,14,16H2,1-3H3,(H,36,39)/t25-,26-,27+,28-/m0/s1.
What are the key properties of tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate?
tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate has a molecular weight of 643.63 g/mol, XLogP of 6.95, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[[(3R,4R)-3-(2,4-dichlorophenyl)-2-[(1S,2S)-2-hydroxycyclohexyl]-1-oxo-3,4-dihydroisoquinoline-4-carbonyl]amino]ethyl]thiophene-2-carboxylate is sourced from PubChem (CID 59478371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).