1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one

C25H25N3O2 — CID 52941699

IUPAC1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
SMILESCN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
InChIInChI=1S/C25H25N3O2/c1-26-12-11-22-21-9-8-19(14-23(21)27(2)24(22)16-26)28-13-10-20(15-25(28)29)30-17-18-6-4-3-5-7-18/h3-10,13-15H,11-12,16-17H2,1-2H3
InChIKeyYVHQUIYMYRZMIX-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.90
Rot. Bonds4

About 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one

1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one (PubChem CID 52941699) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one.

Molecular Properties

Compound Name1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
PubChem CID52941699
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one
SMILESCN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1
InChIInChI=1S/C25H25N3O2/c1-26-12-11-22-21-9-8-19(14-23(21)27(2)24(22)16-26)28-13-10-20(15-25(28)29)30-17-18-6-4-3-5-7-18/h3-10,13-15H,11-12,16-17H2,1-2H3
InChIKeyYVHQUIYMYRZMIX-UHFFFAOYSA-N
XLogP3.90
TPSA39.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The IUPAC name of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one (CID 52941699) is 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one.
What is the SMILES notation for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The canonical SMILES for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one is CN1CCc2c(n(C)c3cc(-n4ccc(OCc5ccccc5)cc4=O)ccc23)C1.
What is the InChIKey of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
The InChIKey is YVHQUIYMYRZMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-26-12-11-22-21-9-8-19(14-23(21)27(2)24(22)16-26)28-13-10-20(15-25(28)29)30-17-18-6-4-3-5-7-18/h3-10,13-15H,11-12,16-17H2,1-2H3.
What are the key properties of 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one?
1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one has a molecular weight of 399.49 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-phenylmethoxypyridin-2-one is sourced from PubChem (CID 52941699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).