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

C26H28N4O — CID 127031456

IUPAC(1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1
InChIInChI=1S/C26H28N4O/c1-16-6-8-17(9-7-16)23-15-27-26(30-23)22-14-20-19-4-2-3-5-21(19)28-25(20)24(29-22)18-10-12-31-13-11-18/h2-9,15,18,22,24,28-29H,10-14H2,1H3,(H,27,30)/t22-,24-/m1/s1
InChIKeyBPXANCDAUIMICT-ISKFKSNPSA-N
MW412.54 g/mol
LogP5.22
Rot. Bonds3

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

(1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127031456) has the molecular formula C26H28N4O and a molecular weight of 412.54 g/mol. Its IUPAC name is (1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.

Molecular Properties

Compound Name(1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127031456
Molecular FormulaC26H28N4O
Molecular Weight412.54 g/mol
Exact Mass412.23
IUPAC Name(1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1
InChIInChI=1S/C26H28N4O/c1-16-6-8-17(9-7-16)23-15-27-26(30-23)22-14-20-19-4-2-3-5-21(19)28-25(20)24(29-22)18-10-12-31-13-11-18/h2-9,15,18,22,24,28-29H,10-14H2,1H3,(H,27,30)/t22-,24-/m1/s1
InChIKeyBPXANCDAUIMICT-ISKFKSNPSA-N
XLogP5.22
TPSA65.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.54
LogP ≤ 55.22
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)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The IUPAC name of (1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127031456) is (1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole.
What is the SMILES notation for (1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The canonical SMILES for (1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is Cc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1.
What is the InChIKey of (1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is BPXANCDAUIMICT-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H28N4O/c1-16-6-8-17(9-7-16)23-15-27-26(30-23)22-14-20-19-4-2-3-5-21(19)28-25(20)24(29-22)18-10-12-31-13-11-18/h2-9,15,18,22,24,28-29H,10-14H2,1H3,(H,27,30)/t22-,24-/m1/s1.
What are the key properties of (1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 412.54 g/mol, XLogP of 5.22, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[5-(4-methylphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127031456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).