2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol

C20H23ClN6O — CID 170743472

IUPAC2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol
SMILESCc1cc(Cl)cc(O)c1-c1nc2nc(N3CCC4CCNCC43)cnc2n1C
InChIInChI=1S/C20H23ClN6O/c1-11-7-13(21)8-15(28)17(11)19-25-18-20(26(19)2)23-10-16(24-18)27-6-4-12-3-5-22-9-14(12)27/h7-8,10,12,14,22,28H,3-6,9H2,1-2H3
InChIKeyDFPXHHNAGSTBBB-UHFFFAOYSA-N
MW398.90 g/mol
LogP2.89
Rot. Bonds2

About 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol

2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol (PubChem CID 170743472) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol.

Molecular Properties

Compound Name2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol
PubChem CID170743472
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol
SMILESCc1cc(Cl)cc(O)c1-c1nc2nc(N3CCC4CCNCC43)cnc2n1C
InChIInChI=1S/C20H23ClN6O/c1-11-7-13(21)8-15(28)17(11)19-25-18-20(26(19)2)23-10-16(24-18)27-6-4-12-3-5-22-9-14(12)27/h7-8,10,12,14,22,28H,3-6,9H2,1-2H3
InChIKeyDFPXHHNAGSTBBB-UHFFFAOYSA-N
XLogP2.89
TPSA79.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol?
The IUPAC name of 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol (CID 170743472) is 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol.
What is the SMILES notation for 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol?
The canonical SMILES for 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol is Cc1cc(Cl)cc(O)c1-c1nc2nc(N3CCC4CCNCC43)cnc2n1C.
What is the InChIKey of 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol?
The InChIKey is DFPXHHNAGSTBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-11-7-13(21)8-15(28)17(11)19-25-18-20(26(19)2)23-10-16(24-18)27-6-4-12-3-5-22-9-14(12)27/h7-8,10,12,14,22,28H,3-6,9H2,1-2H3.
What are the key properties of 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol?
2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol has a molecular weight of 398.90 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,3,3a,4,5,6,7,7a-octahydropyrrolo[2,3-c]pyridin-1-yl)-1-methylimidazo[4,5-b]pyrazin-2-yl]-5-chloro-3-methylphenol is sourced from PubChem (CID 170743472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).