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

C26H28N4O2 — CID 127030229

IUPAC(1R,3R)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1
InChIInChI=1S/C26H28N4O2/c1-31-18-6-4-5-17(13-18)23-15-27-26(30-23)22-14-20-19-7-2-3-8-21(19)28-25(20)24(29-22)16-9-11-32-12-10-16/h2-8,13,15-16,22,24,28-29H,9-12,14H2,1H3,(H,27,30)/t22-,24-/m1/s1
InChIKeyKHSMGBDZSNMXGS-ISKFKSNPSA-N
MW428.54 g/mol
LogP4.92
Rot. Bonds4

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

(1R,3R)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127030229) has the molecular formula C26H28N4O2 and a molecular weight of 428.54 g/mol. Its IUPAC name is (1R,3R)-3-[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127030229
Molecular FormulaC26H28N4O2
Molecular Weight428.54 g/mol
Exact Mass428.22
IUPAC Name(1R,3R)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
SMILESCOc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1
InChIInChI=1S/C26H28N4O2/c1-31-18-6-4-5-17(13-18)23-15-27-26(30-23)22-14-20-19-7-2-3-8-21(19)28-25(20)24(29-22)16-9-11-32-12-10-16/h2-8,13,15-16,22,24,28-29H,9-12,14H2,1H3,(H,27,30)/t22-,24-/m1/s1
InChIKeyKHSMGBDZSNMXGS-ISKFKSNPSA-N
XLogP4.92
TPSA74.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.54
LogP ≤ 54.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127030229) is (1R,3R)-3-[5-(3-methoxyphenyl)-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is COc1cccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)c1.
What is the InChIKey of (1R,3R)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is KHSMGBDZSNMXGS-ISKFKSNPSA-N. The full InChI is InChI=1S/C26H28N4O2/c1-31-18-6-4-5-17(13-18)23-15-27-26(30-23)22-14-20-19-7-2-3-8-21(19)28-25(20)24(29-22)16-9-11-32-12-10-16/h2-8,13,15-16,22,24,28-29H,9-12,14H2,1H3,(H,27,30)/t22-,24-/m1/s1.
What are the key properties of (1R,3R)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 428.54 g/mol, XLogP of 4.92, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[5-(3-methoxyphenyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127030229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).