(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

C21H19N3O3 — CID 67995085

IUPAC(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOC1(OC)C=CC=C(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)C1
InChIInChI=1S/C21H19N3O3/c1-26-21(27-2)7-3-5-14(10-21)19(25)18-13-24-20-17(18)9-16(12-23-20)15-6-4-8-22-11-15/h3-9,11-13H,10H2,1-2H3,(H,23,24)
InChIKeySNJFVBDVUGLSIS-UHFFFAOYSA-N
MW361.40 g/mol
LogP3.68
Rot. Bonds5

About (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone

(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (PubChem CID 67995085) has the molecular formula C21H19N3O3 and a molecular weight of 361.40 g/mol. Its IUPAC name is (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.

Molecular Properties

Compound Name(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
PubChem CID67995085
Molecular FormulaC21H19N3O3
Molecular Weight361.40 g/mol
Exact Mass361.14
IUPAC Name(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
SMILESCOC1(OC)C=CC=C(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)C1
InChIInChI=1S/C21H19N3O3/c1-26-21(27-2)7-3-5-14(10-21)19(25)18-13-24-20-17(18)9-16(12-23-20)15-6-4-8-22-11-15/h3-9,11-13H,10H2,1-2H3,(H,23,24)
InChIKeySNJFVBDVUGLSIS-UHFFFAOYSA-N
XLogP3.68
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.40
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(5-fluoro-2-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 11461682
(2,6-difluoro-3-methylphenyl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58065981
[3-[ethyl(methyl)amino]-2-fluoro-6-methoxyphenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 143385057
1-pyridin-4-yl-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086585
1-(3-fluorophenyl)-3-[3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]urea
CID 58086684
(1-but-2-ynylindol-4-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 58086575
N-(4-methoxy-3-pyridinyl)-5-phenyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 176656242
4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)phenol
CID 11953295
2,2-dideuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52953390
(2,5-dimethylpyrazol-3-yl)-(5-phenyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone
CID 71219030
N-[5-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyridine-3-carboxamide
CID 155540633
2,2,3,3,3-pentadeuterio-N-[2,4-difluoro-3-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)phenyl]propane-1-sulfonamide
CID 52952756

Frequently Asked Questions

What is the IUPAC name of (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The IUPAC name of (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone (CID 67995085) is (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone.
What is the SMILES notation for (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The canonical SMILES for (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is COC1(OC)C=CC=C(C(=O)c2c[nH]c3ncc(-c4cccnc4)cc23)C1.
What is the InChIKey of (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
The InChIKey is SNJFVBDVUGLSIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O3/c1-26-21(27-2)7-3-5-14(10-21)19(25)18-13-24-20-17(18)9-16(12-23-20)15-6-4-8-22-11-15/h3-9,11-13H,10H2,1-2H3,(H,23,24).
What are the key properties of (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone?
(5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone has a molecular weight of 361.40 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dimethoxycyclohexa-1,3-dien-1-yl)-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone is sourced from PubChem (CID 67995085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).