ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride

C22H32ClNO4 — CID 73346542

IUPACethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)OCC)C[C@H]3C2)cc1.Cl
InChIInChI=1S/C22H31NO4.ClH/c1-3-26-21(24)17-8-5-15(6-9-17)11-16-7-10-18-14-23-20(13-19(18)12-16)22(25)27-4-2;/h5-6,8-9,16,18-20,23H,3-4,7,10-14H2,1-2H3;1H/t16-,18+,19-,20+;/m1./s1
InChIKeyCSAJIZFEUNETHC-YGAWLVKVSA-N
MW409.95 g/mol
LogP3.79
Rot. Bonds6

About ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride

ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride (PubChem CID 73346542) has the molecular formula C22H32ClNO4 and a molecular weight of 409.95 g/mol. Its IUPAC name is ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
PubChem CID73346542
Molecular FormulaC22H32ClNO4
Molecular Weight409.95 g/mol
Exact Mass409.20
IUPAC Nameethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCCOC(=O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)OCC)C[C@H]3C2)cc1.Cl
InChIInChI=1S/C22H31NO4.ClH/c1-3-26-21(24)17-8-5-15(6-9-17)11-16-7-10-18-14-23-20(13-19(18)12-16)22(25)27-4-2;/h5-6,8-9,16,18-20,23H,3-4,7,10-14H2,1-2H3;1H/t16-,18+,19-,20+;/m1./s1
InChIKeyCSAJIZFEUNETHC-YGAWLVKVSA-N
XLogP3.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.95
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride with MolForge

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

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Related Compounds

LY382884
CID 656723
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CID 42614593
Methyl 4-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]oxymethyl]benzoate
CID 16284294
Methyl 4-[[2-(cyclohexanecarbonylamino)acetyl]oxymethyl]benzoate
CID 16298502
(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid;hydrochloride
CID 69972507
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CID 52730
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CID 3048634
ethyl (3S,4aS,6S,8aR)-6-(2-ethoxycarbonylphenyl)sulfanyl-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
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CID 45232

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride (CID 73346542) is ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride is CCOC(=O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)OCC)C[C@H]3C2)cc1.Cl.
What is the InChIKey of ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is CSAJIZFEUNETHC-YGAWLVKVSA-N. The full InChI is InChI=1S/C22H31NO4.ClH/c1-3-26-21(24)17-8-5-15(6-9-17)11-16-7-10-18-14-23-20(13-19(18)12-16)22(25)27-4-2;/h5-6,8-9,16,18-20,23H,3-4,7,10-14H2,1-2H3;1H/t16-,18+,19-,20+;/m1./s1.
What are the key properties of ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 409.95 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4aR,6S,8aR)-6-[(4-ethoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 73346542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).