(1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

C25H27N5O2 — CID 127031432

IUPAC(1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-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)n1
InChIInChI=1S/C25H27N5O2/c1-31-22-8-4-7-19(27-22)21-14-26-25(30-21)20-13-17-16-5-2-3-6-18(16)28-24(17)23(29-20)15-9-11-32-12-10-15/h2-8,14-15,20,23,28-29H,9-13H2,1H3,(H,26,30)/t20-,23-/m1/s1
InChIKeyXKECADRQWWLRNM-NFBKMPQASA-N
MW429.52 g/mol
LogP4.32
Rot. Bonds4

About (1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole

(1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (PubChem CID 127031432) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is (1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-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-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole
PubChem CID127031432
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name(1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-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)n1
InChIInChI=1S/C25H27N5O2/c1-31-22-8-4-7-19(27-22)21-14-26-25(30-21)20-13-17-16-5-2-3-6-18(16)28-24(17)23(29-20)15-9-11-32-12-10-15/h2-8,14-15,20,23,28-29H,9-13H2,1H3,(H,26,30)/t20-,23-/m1/s1
InChIKeyXKECADRQWWLRNM-NFBKMPQASA-N
XLogP4.32
TPSA87.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 54.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-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-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole (CID 127031432) is (1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-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-(6-methoxy-2-pyridinyl)-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-(6-methoxy-2-pyridinyl)-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)n1.
What is the InChIKey of (1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
The InChIKey is XKECADRQWWLRNM-NFBKMPQASA-N. The full InChI is InChI=1S/C25H27N5O2/c1-31-22-8-4-7-19(27-22)21-14-26-25(30-21)20-13-17-16-5-2-3-6-18(16)28-24(17)23(29-20)15-9-11-32-12-10-15/h2-8,14-15,20,23,28-29H,9-13H2,1H3,(H,26,30)/t20-,23-/m1/s1.
What are the key properties of (1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole?
(1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole has a molecular weight of 429.52 g/mol, XLogP of 4.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R)-3-[5-(6-methoxy-2-pyridinyl)-1H-imidazol-2-yl]-1-(oxan-4-yl)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]indole is sourced from PubChem (CID 127031432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).