(1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C25H26N4O — CID 57384077

IUPAC(1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1
InChIInChI=1S/C25H26N4O/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23-/m1/s1
InChIKeyWTEHMPUGVAOZBF-FYYLOGMGSA-N
MW398.51 g/mol
LogP4.91
Rot. Bonds3

About (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 57384077) has the molecular formula C25H26N4O and a molecular weight of 398.51 g/mol. Its IUPAC name is (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID57384077
Molecular FormulaC25H26N4O
Molecular Weight398.51 g/mol
Exact Mass398.21
IUPAC Name(1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1
InChIInChI=1S/C25H26N4O/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23-/m1/s1
InChIKeyWTEHMPUGVAOZBF-FYYLOGMGSA-N
XLogP4.91
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole 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 (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 57384077) is (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is c1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1.
What is the InChIKey of (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is WTEHMPUGVAOZBF-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H26N4O/c1-2-6-16(7-3-1)22-15-26-25(29-22)21-14-19-18-8-4-5-9-20(18)27-24(19)23(28-21)17-10-12-30-13-11-17/h1-9,15,17,21,23,27-28H,10-14H2,(H,26,29)/t21-,23-/m1/s1.
What are the key properties of (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 398.51 g/mol, XLogP of 4.91, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-1-(oxan-4-yl)-3-(5-phenyl-1H-imidazol-2-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 57384077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).