ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride

C30H45Cl2NO3 — CID 161063952

IUPACethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride
SMILESCCCCC1CCCC2(c3ccc(CCC(C)(C)C)c(Cl)c3)CC(=O)N(CCC(=O)OCC)C=C12.Cl
InChIInChI=1S/C30H44ClNO3.ClH/c1-6-8-10-22-11-9-16-30(24-13-12-23(26(31)19-24)14-17-29(3,4)5)20-27(33)32(21-25(22)30)18-15-28(34)35-7-2;/h12-13,19,21-22H,6-11,14-18,20H2,1-5H3;1H
InChIKeyMNEFOJYEDBDGEW-UHFFFAOYSA-N
MW538.60 g/mol
LogP8.04
Rot. Bonds10

About ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride

ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride (PubChem CID 161063952) has the molecular formula C30H45Cl2NO3 and a molecular weight of 538.60 g/mol. Its IUPAC name is ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride
PubChem CID161063952
Molecular FormulaC30H45Cl2NO3
Molecular Weight538.60 g/mol
Exact Mass537.28
IUPAC Nameethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride
SMILESCCCCC1CCCC2(c3ccc(CCC(C)(C)C)c(Cl)c3)CC(=O)N(CCC(=O)OCC)C=C12.Cl
InChIInChI=1S/C30H44ClNO3.ClH/c1-6-8-10-22-11-9-16-30(24-13-12-23(26(31)19-24)14-17-29(3,4)5)20-27(33)32(21-25(22)30)18-15-28(34)35-7-2;/h12-13,19,21-22H,6-11,14-18,20H2,1-5H3;1H
InChIKeyMNEFOJYEDBDGEW-UHFFFAOYSA-N
XLogP8.04
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.60
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8-[2-(dimethylamino)ethyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate
CID 159171877
3-[4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-8,8-dimethyl-3-oxo-4,5,6,7-tetrahydroisoquinolin-2-yl]propanoic acid
CID 160966305
ethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-2-oxo-5-(2-phenylmethoxyethyl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 139530177
chloromethyl 3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoate
CID 146780715
hydroxymethyl 3-[(4S)-4-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-4-methyl-2-oxo-5-prop-1-en-2-yl-3H-pyridin-1-yl]propanoate
CID 159279575
3-[8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-methoxyethyl)-2-oxo-5,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanoic acid
CID 139548630
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(2-hydroxyethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548664
4-[(6S)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-cyclohexyl-6-methyl-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467302
3-[(7R,8R)-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-7,8-dimethyl-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]bicyclo[1.1.1]pentane-1-carboxylic acid
CID 162027937
3-[(8aS)-8a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6,6-dimethyl-2-oxo-1,5,7,8-tetrahydroquinazolin-3-yl]propanoic acid
CID 139548735
3-[7a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-5-(cyanomethyl)-2-oxo-1,5,6,7-tetrahydrocyclopenta[d]pyrimidin-3-yl]propanoic acid
CID 139548562
4-[(6R)-6-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-6-methyl-5-(oxan-4-yl)-2-oxo-1H-pyrimidin-3-yl]butanoic acid
CID 121467422

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride?
The IUPAC name of ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride (CID 161063952) is ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride.
What is the SMILES notation for ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride?
The canonical SMILES for ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride is CCCCC1CCCC2(c3ccc(CCC(C)(C)C)c(Cl)c3)CC(=O)N(CCC(=O)OCC)C=C12.Cl.
What is the InChIKey of ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride?
The InChIKey is MNEFOJYEDBDGEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44ClNO3.ClH/c1-6-8-10-22-11-9-16-30(24-13-12-23(26(31)19-24)14-17-29(3,4)5)20-27(33)32(21-25(22)30)18-15-28(34)35-7-2;/h12-13,19,21-22H,6-11,14-18,20H2,1-5H3;1H.
What are the key properties of ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride?
ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride has a molecular weight of 538.60 g/mol, XLogP of 8.04, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[8-butyl-4a-[3-chloro-4-(3,3-dimethylbutyl)phenyl]-3-oxo-5,6,7,8-tetrahydro-4H-isoquinolin-2-yl]propanoate;hydrochloride is sourced from PubChem (CID 161063952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).