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

C25H26N4O2 — CID 127030227

IUPAC4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol
SMILESOc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1
InChIInChI=1S/C25H26N4O2/c30-17-7-5-15(6-8-17)22-14-26-25(29-22)21-13-19-18-3-1-2-4-20(18)27-24(19)23(28-21)16-9-11-31-12-10-16/h1-8,14,16,21,23,27-28,30H,9-13H2,(H,26,29)/t21-,23-/m1/s1
InChIKeyMWVDLRPQVQMFCC-FYYLOGMGSA-N
MW414.51 g/mol
LogP4.62
Rot. Bonds3

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

4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol (PubChem CID 127030227) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol.

Molecular Properties

Compound Name4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol
PubChem CID127030227
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC Name4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol
SMILESOc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1
InChIInChI=1S/C25H26N4O2/c30-17-7-5-15(6-8-17)22-14-26-25(29-22)21-13-19-18-3-1-2-4-20(18)27-24(19)23(28-21)16-9-11-31-12-10-16/h1-8,14,16,21,23,27-28,30H,9-13H2,(H,26,29)/t21-,23-/m1/s1
InChIKeyMWVDLRPQVQMFCC-FYYLOGMGSA-N
XLogP4.62
TPSA85.96 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.62
H-Bond Donors ≤ 54
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 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol?
The IUPAC name of 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol (CID 127030227) is 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol.
What is the SMILES notation for 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol?
The canonical SMILES for 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol is Oc1ccc(-c2cnc([C@H]3Cc4c([nH]c5ccccc45)[C@@H](C4CCOCC4)N3)[nH]2)cc1.
What is the InChIKey of 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol?
The InChIKey is MWVDLRPQVQMFCC-FYYLOGMGSA-N. The full InChI is InChI=1S/C25H26N4O2/c30-17-7-5-15(6-8-17)22-14-26-25(29-22)21-13-19-18-3-1-2-4-20(18)27-24(19)23(28-21)16-9-11-31-12-10-16/h1-8,14,16,21,23,27-28,30H,9-13H2,(H,26,29)/t21-,23-/m1/s1.
What are the key properties of 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol?
4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol has a molecular weight of 414.51 g/mol, XLogP of 4.62, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(1R,3R)-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indol-3-yl]-1H-imidazol-5-yl]phenol is sourced from PubChem (CID 127030227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).