(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

C18H23NO4 — CID 656723

IUPAC(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1
InChIInChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/t12-,14+,15-,16+/m1/s1
InChIKeyYVMADKYPKNLVGU-BVUBDWEXSA-N
MW317.38 g/mol
LogP2.41
Rot. Bonds4

About (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid

(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (PubChem CID 656723) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
PubChem CID656723
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid
SMILESO=C(O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1
InChIInChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/t12-,14+,15-,16+/m1/s1
InChIKeyYVMADKYPKNLVGU-BVUBDWEXSA-N
XLogP2.41
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The IUPAC name of (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid (CID 656723) is (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The canonical SMILES for (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is O=C(O)c1ccc(C[C@H]2CC[C@H]3CN[C@H](C(=O)O)C[C@H]3C2)cc1.
What is the InChIKey of (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
The InChIKey is YVMADKYPKNLVGU-BVUBDWEXSA-N. The full InChI is InChI=1S/C18H23NO4/c20-17(21)13-4-1-11(2-5-13)7-12-3-6-14-10-19-16(18(22)23)9-15(14)8-12/h1-2,4-5,12,14-16,19H,3,6-10H2,(H,20,21)(H,22,23)/t12-,14+,15-,16+/m1/s1.
What are the key properties of (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid?
(3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,6S,8aR)-6-[(4-carboxyphenyl)methyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylic acid is sourced from PubChem (CID 656723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).