(3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid

C23H41N3O4 — CID 163182608

IUPAC(3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid
SMILESC[C@H]1[C@H](O)C[C@H](N2CC=NC2)[C@H]2C[C@H](CCCCCCC[C@@H](O)CC(=O)O)CCN21
InChIInChI=1S/C23H41N3O4/c1-17-22(28)15-20(25-12-10-24-16-25)21-13-18(9-11-26(17)21)7-5-3-2-4-6-8-19(27)14-23(29)30/h10,17-22,27-28H,2-9,11-16H2,1H3,(H,29,30)/t17-,18+,19+,20-,21+,22+/m0/s1
InChIKeyZSHUWSGDGMPKOT-SPZHGEQOSA-N
MW423.60 g/mol
LogP2.50
Rot. Bonds11

About (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid

(3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid (PubChem CID 163182608) has the molecular formula C23H41N3O4 and a molecular weight of 423.60 g/mol. Its IUPAC name is (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid.

Molecular Properties

Compound Name(3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid
PubChem CID163182608
Molecular FormulaC23H41N3O4
Molecular Weight423.60 g/mol
Exact Mass423.31
IUPAC Name(3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid
SMILESC[C@H]1[C@H](O)C[C@H](N2CC=NC2)[C@H]2C[C@H](CCCCCCC[C@@H](O)CC(=O)O)CCN21
InChIInChI=1S/C23H41N3O4/c1-17-22(28)15-20(25-12-10-24-16-25)21-13-18(9-11-26(17)21)7-5-3-2-4-6-8-19(27)14-23(29)30/h10,17-22,27-28H,2-9,11-16H2,1H3,(H,29,30)/t17-,18+,19+,20-,21+,22+/m0/s1
InChIKeyZSHUWSGDGMPKOT-SPZHGEQOSA-N
XLogP2.50
TPSA96.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.60
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(3R)-10-[(2R,6S,7R,9aS)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid
CID 162955909
8-cyclohexyl-3-hydroxyoctanoic acid
CID 123754175
3-hydroxytetracosanoic acid
CID 5312781
3,13-dihydroxytetradecanoic acid
CID 146242796
(3R,14R)-3,14-dihydroxypentadecanoic acid
CID 86289835
3-hydroxyoctadecanoic acid
CID 158545826
(3R,15S)-3,15-dihydroxyhexadecanoic acid
CID 100641841
20-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyicosanoic acid
CID 162822006
21-(3,5-dihydroxy-6-methyloxan-2-yl)oxy-3-hydroxyhenicosanoic acid
CID 163087442
(3R)-14-[(2R,3R,5R,6S)-3,5-dihydroxy-6-methyloxan-2-yl]oxy-3-hydroxytetradecanoic acid
CID 86289850
3-hydroxydodecanedioic acid
CID 16663321
3-hydroxyoctanoic acid
CID 159718411

Frequently Asked Questions

What is the IUPAC name of (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid?
The IUPAC name of (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid (CID 163182608) is (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid.
What is the SMILES notation for (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid?
The canonical SMILES for (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid is C[C@H]1[C@H](O)C[C@H](N2CC=NC2)[C@H]2C[C@H](CCCCCCC[C@@H](O)CC(=O)O)CCN21.
What is the InChIKey of (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid?
The InChIKey is ZSHUWSGDGMPKOT-SPZHGEQOSA-N. The full InChI is InChI=1S/C23H41N3O4/c1-17-22(28)15-20(25-12-10-24-16-25)21-13-18(9-11-26(17)21)7-5-3-2-4-6-8-19(27)14-23(29)30/h10,17-22,27-28H,2-9,11-16H2,1H3,(H,29,30)/t17-,18+,19+,20-,21+,22+/m0/s1.
What are the key properties of (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid?
(3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid has a molecular weight of 423.60 g/mol, XLogP of 2.50, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-10-[(2R,6S,7R,9S,9aR)-9-(2,4-dihydroimidazol-3-yl)-7-hydroxy-6-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-2-yl]-3-hydroxydecanoic acid is sourced from PubChem (CID 163182608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).