(5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid

C24H31NO5 — CID 44511682

IUPAC(5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
SMILESCN(C)CCC[C@@]1(O)c2ccccc2CCC[C@@H]1c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C22H29NO.C2H2O4/c1-23(2)17-9-16-22(24)20-14-7-6-12-19(20)13-8-15-21(22)18-10-4-3-5-11-18;3-1(4)2(5)6/h3-7,10-12,14,21,24H,8-9,13,15-17H2,1-2H3;(H,3,4)(H,5,6)/t21-,22-;/m1./s1
InChIKeyIVLAJTQLQIEXNY-HLUKFBSCSA-N
MW413.51 g/mol
LogP3.49
Rot. Bonds5

About (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid

(5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid (PubChem CID 44511682) has the molecular formula C24H31NO5 and a molecular weight of 413.51 g/mol. Its IUPAC name is (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid.

Molecular Properties

Compound Name(5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
PubChem CID44511682
Molecular FormulaC24H31NO5
Molecular Weight413.51 g/mol
Exact Mass413.22
IUPAC Name(5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid
SMILESCN(C)CCC[C@@]1(O)c2ccccc2CCC[C@@H]1c1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C22H29NO.C2H2O4/c1-23(2)17-9-16-22(24)20-14-7-6-12-19(20)13-8-15-21(22)18-10-4-3-5-11-18;3-1(4)2(5)6/h3-7,10-12,14,21,24H,8-9,13,15-17H2,1-2H3;(H,3,4)(H,5,6)/t21-,22-;/m1./s1
InChIKeyIVLAJTQLQIEXNY-HLUKFBSCSA-N
XLogP3.49
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The IUPAC name of (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid (CID 44511682) is (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid.
What is the SMILES notation for (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The canonical SMILES for (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid is CN(C)CCC[C@@]1(O)c2ccccc2CCC[C@@H]1c1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
The InChIKey is IVLAJTQLQIEXNY-HLUKFBSCSA-N. The full InChI is InChI=1S/C22H29NO.C2H2O4/c1-23(2)17-9-16-22(24)20-14-7-6-12-19(20)13-8-15-21(22)18-10-4-3-5-11-18;3-1(4)2(5)6/h3-7,10-12,14,21,24H,8-9,13,15-17H2,1-2H3;(H,3,4)(H,5,6)/t21-,22-;/m1./s1.
What are the key properties of (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid?
(5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid has a molecular weight of 413.51 g/mol, XLogP of 3.49, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-5-[3-(dimethylamino)propyl]-6-phenyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol;oxalic acid is sourced from PubChem (CID 44511682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).