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

C20H28ClNO4 — CID 162000510

IUPACmethyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)OC)C[C@H]3C2)cc1.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-24-19(22)15-6-3-13(4-7-15)9-14-5-8-16-12-21-18(20(23)25-2)11-17(16)10-14;/h3-4,6-7,14,16-18,21H,5,8-12H2,1-2H3;1H/t14-,16+,17-,18+;/m1./s1
InChIKeyNNTLQXKTORJRQO-AMGVKYAUSA-N
MW381.90 g/mol
LogP3.00
Rot. Bonds4

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

methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride (PubChem CID 162000510) has the molecular formula C20H28ClNO4 and a molecular weight of 381.90 g/mol. Its IUPAC name is methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
PubChem CID162000510
Molecular FormulaC20H28ClNO4
Molecular Weight381.90 g/mol
Exact Mass381.17
IUPAC Namemethyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)OC)C[C@H]3C2)cc1.Cl
InChIInChI=1S/C20H27NO4.ClH/c1-24-19(22)15-6-3-13(4-7-15)9-14-5-8-16-12-21-18(20(23)25-2)11-17(16)10-14;/h3-4,6-7,14,16-18,21H,5,8-12H2,1-2H3;1H/t14-,16+,17-,18+;/m1./s1
InChIKeyNNTLQXKTORJRQO-AMGVKYAUSA-N
XLogP3.00
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.90
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride (CID 162000510) is methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride is COC(=O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)OC)C[C@H]3C2)cc1.Cl.
What is the InChIKey of methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
The InChIKey is NNTLQXKTORJRQO-AMGVKYAUSA-N. The full InChI is InChI=1S/C20H27NO4.ClH/c1-24-19(22)15-6-3-13(4-7-15)9-14-5-8-16-12-21-18(20(23)25-2)11-17(16)10-14;/h3-4,6-7,14,16-18,21H,5,8-12H2,1-2H3;1H/t14-,16+,17-,18+;/m1./s1.
What are the key properties of methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride?
methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride has a molecular weight of 381.90 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR,6S,8aR)-6-[(4-methoxycarbonylphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 162000510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).