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

C31H30N4O — CID 127029888

IUPAC(1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc(-c2ccc(-c3cnc([C@H]4Cc5c([nH]c6ccccc56)[C@@H](C5CCOCC5)N4)[nH]3)cc2)cc1
InChIInChI=1S/C31H30N4O/c1-2-6-20(7-3-1)21-10-12-22(13-11-21)28-19-32-31(35-28)27-18-25-24-8-4-5-9-26(24)33-30(25)29(34-27)23-14-16-36-17-15-23/h1-13,19,23,27,29,33-34H,14-18H2,(H,32,35)/t27-,29-/m1/s1
InChIKeyXYETXVHXUVDSNG-XRKRLSELSA-N
MW474.61 g/mol
LogP6.58
Rot. Bonds4

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

(1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127029888) has the molecular formula C31H30N4O and a molecular weight of 474.61 g/mol. Its IUPAC name is (1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-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-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127029888
Molecular FormulaC31H30N4O
Molecular Weight474.61 g/mol
Exact Mass474.24
IUPAC Name(1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESc1ccc(-c2ccc(-c3cnc([C@H]4Cc5c([nH]c6ccccc56)[C@@H](C5CCOCC5)N4)[nH]3)cc2)cc1
InChIInChI=1S/C31H30N4O/c1-2-6-20(7-3-1)21-10-12-22(13-11-21)28-19-32-31(35-28)27-18-25-24-8-4-5-9-26(24)33-30(25)29(34-27)23-14-16-36-17-15-23/h1-13,19,23,27,29,33-34H,14-18H2,(H,32,35)/t27-,29-/m1/s1
InChIKeyXYETXVHXUVDSNG-XRKRLSELSA-N
XLogP6.58
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.61
LogP ≤ 56.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-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-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127029888) is (1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-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-(4-phenylphenyl)-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-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is c1ccc(-c2ccc(-c3cnc([C@H]4Cc5c([nH]c6ccccc56)[C@@H](C5CCOCC5)N4)[nH]3)cc2)cc1.
What is the InChIKey of (1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XYETXVHXUVDSNG-XRKRLSELSA-N. The full InChI is InChI=1S/C31H30N4O/c1-2-6-20(7-3-1)21-10-12-22(13-11-21)28-19-32-31(35-28)27-18-25-24-8-4-5-9-26(24)33-30(25)29(34-27)23-14-16-36-17-15-23/h1-13,19,23,27,29,33-34H,14-18H2,(H,32,35)/t27-,29-/m1/s1.
What are the key properties of (1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-1-(oxan-4-yl)-3-[5-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 474.61 g/mol, XLogP of 6.58, 4 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-(4-phenylphenyl)-1H-imidazol-2-yl]-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127029888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).