(4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid

C10H17NO2 — CID 20597811

IUPAC(4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H17NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h7-9,11H,1-6H2,(H,12,13)/t7-,8-,9+/m0/s1
InChIKeyRLPVPYVIDWONQA-XHNCKOQMSA-N
MW183.25 g/mol
LogP1.10
Rot. Bonds1

About (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid

(4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid (PubChem CID 20597811) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name(4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid
PubChem CID20597811
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid
SMILESO=C(O)[C@@H]1CNC[C@@H]2CCCC[C@@H]21
InChIInChI=1S/C10H17NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h7-9,11H,1-6H2,(H,12,13)/t7-,8-,9+/m0/s1
InChIKeyRLPVPYVIDWONQA-XHNCKOQMSA-N
XLogP1.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid?
The IUPAC name of (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid (CID 20597811) is (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid.
What is the SMILES notation for (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid?
The canonical SMILES for (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid is O=C(O)[C@@H]1CNC[C@@H]2CCCC[C@@H]21.
What is the InChIKey of (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid?
The InChIKey is RLPVPYVIDWONQA-XHNCKOQMSA-N. The full InChI is InChI=1S/C10H17NO2/c12-10(13)9-6-11-5-7-3-1-2-4-8(7)9/h7-9,11H,1-6H2,(H,12,13)/t7-,8-,9+/m0/s1.
What are the key properties of (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid?
(4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid has a molecular weight of 183.25 g/mol, XLogP of 1.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aS,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-4-carboxylic acid is sourced from PubChem (CID 20597811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).