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

C30H45ClN2O3 — CID 159171877

IUPACethyl 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
SMILESCCOC(=O)CCN1C=C2C(CCN(C)C)CCCC2(c2ccc(CCC(C)(C)C)c(Cl)c2)CC1=O
InChIInChI=1S/C30H45ClN2O3/c1-7-36-28(35)14-18-33-21-25-22(13-17-32(5)6)9-8-15-30(25,20-27(33)34)24-11-10-23(26(31)19-24)12-16-29(2,3)4/h10-11,19,21-22H,7-9,12-18,20H2,1-6H3
InChIKeyKLUGJTYPNJEPDU-UHFFFAOYSA-N
MW517.15 g/mol
LogP6.38
Rot. Bonds10

About 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

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 (PubChem CID 159171877) has the molecular formula C30H45ClN2O3 and a molecular weight of 517.15 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID159171877
Molecular FormulaC30H45ClN2O3
Molecular Weight517.15 g/mol
Exact Mass516.31
IUPAC Nameethyl 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
SMILESCCOC(=O)CCN1C=C2C(CCN(C)C)CCCC2(c2ccc(CCC(C)(C)C)c(Cl)c2)CC1=O
InChIInChI=1S/C30H45ClN2O3/c1-7-36-28(35)14-18-33-21-25-22(13-17-32(5)6)9-8-15-30(25,20-27(33)34)24-11-10-23(26(31)19-24)12-16-29(2,3)4/h10-11,19,21-22H,7-9,12-18,20H2,1-6H3
InChIKeyKLUGJTYPNJEPDU-UHFFFAOYSA-N
XLogP6.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.15
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CCN1C=C2C(CCN(C)C)CCCC2(c2ccc(CCC(C)(C)C)c(Cl)c2)CC1=O.
What is the InChIKey of 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?
The InChIKey is KLUGJTYPNJEPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45ClN2O3/c1-7-36-28(35)14-18-33-21-25-22(13-17-32(5)6)9-8-15-30(25,20-27(33)34)24-11-10-23(26(31)19-24)12-16-29(2,3)4/h10-11,19,21-22H,7-9,12-18,20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 517.15 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159171877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).