(4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid

C17H23NO4 — CID 141273645

IUPAC(4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid
SMILESCCCN1C(C(=O)O)CC[C@H]2Cc3c(ccc(O)c3O)C[C@@H]21
InChIInChI=1S/C17H23NO4/c1-2-7-18-13(17(21)22)5-3-11-8-12-10(9-14(11)18)4-6-15(19)16(12)20/h4,6,11,13-14,19-20H,2-3,5,7-9H2,1H3,(H,21,22)/t11-,13?,14-/m0/s1
InChIKeyYWGQLBYJDWDOCL-UFPXDFCQSA-N
MW305.37 g/mol
LogP2.14
Rot. Bonds3

About (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid

(4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid (PubChem CID 141273645) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name(4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid
PubChem CID141273645
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Name(4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid
SMILESCCCN1C(C(=O)O)CC[C@H]2Cc3c(ccc(O)c3O)C[C@@H]21
InChIInChI=1S/C17H23NO4/c1-2-7-18-13(17(21)22)5-3-11-8-12-10(9-14(11)18)4-6-15(19)16(12)20/h4,6,11,13-14,19-20H,2-3,5,7-9H2,1H3,(H,21,22)/t11-,13?,14-/m0/s1
InChIKeyYWGQLBYJDWDOCL-UFPXDFCQSA-N
XLogP2.14
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid?
The IUPAC name of (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid (CID 141273645) is (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid.
What is the SMILES notation for (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid?
The canonical SMILES for (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid is CCCN1C(C(=O)O)CC[C@H]2Cc3c(ccc(O)c3O)C[C@@H]21.
What is the InChIKey of (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid?
The InChIKey is YWGQLBYJDWDOCL-UFPXDFCQSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-7-18-13(17(21)22)5-3-11-8-12-10(9-14(11)18)4-6-15(19)16(12)20/h4,6,11,13-14,19-20H,2-3,5,7-9H2,1H3,(H,21,22)/t11-,13?,14-/m0/s1.
What are the key properties of (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid?
(4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid has a molecular weight of 305.37 g/mol, XLogP of 2.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,10aS)-6,7-dihydroxy-1-propyl-3,4,4a,5,10,10a-hexahydro-2H-benzo[g]quinoline-2-carboxylic acid is sourced from PubChem (CID 141273645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).