2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

C20H23ClN4O — CID 133128264

IUPAC2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESO=C(CN1C[C@H]2CC[C@@H]1C2)N1CCc2nc(-c3ccc(Cl)cc3)[nH]c2C1
InChIInChI=1S/C20H23ClN4O/c21-15-4-2-14(3-5-15)20-22-17-7-8-24(11-18(17)23-20)19(26)12-25-10-13-1-6-16(25)9-13/h2-5,13,16H,1,6-12H2,(H,22,23)/t13-,16+/m0/s1
InChIKeyBCTJUMYUNDDKIJ-XJKSGUPXSA-N
MW370.88 g/mol
LogP3.10
Rot. Bonds3

About 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone

2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (PubChem CID 133128264) has the molecular formula C20H23ClN4O and a molecular weight of 370.88 g/mol. Its IUPAC name is 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
PubChem CID133128264
Molecular FormulaC20H23ClN4O
Molecular Weight370.88 g/mol
Exact Mass370.16
IUPAC Name2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone
SMILESO=C(CN1C[C@H]2CC[C@@H]1C2)N1CCc2nc(-c3ccc(Cl)cc3)[nH]c2C1
InChIInChI=1S/C20H23ClN4O/c21-15-4-2-14(3-5-15)20-22-17-7-8-24(11-18(17)23-20)19(26)12-25-10-13-1-6-16(25)9-13/h2-5,13,16H,1,6-12H2,(H,22,23)/t13-,16+/m0/s1
InChIKeyBCTJUMYUNDDKIJ-XJKSGUPXSA-N
XLogP3.10
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.88
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The IUPAC name of 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone (CID 133128264) is 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone.
What is the SMILES notation for 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The canonical SMILES for 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is O=C(CN1C[C@H]2CC[C@@H]1C2)N1CCc2nc(-c3ccc(Cl)cc3)[nH]c2C1.
What is the InChIKey of 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
The InChIKey is BCTJUMYUNDDKIJ-XJKSGUPXSA-N. The full InChI is InChI=1S/C20H23ClN4O/c21-15-4-2-14(3-5-15)20-22-17-7-8-24(11-18(17)23-20)19(26)12-25-10-13-1-6-16(25)9-13/h2-5,13,16H,1,6-12H2,(H,22,23)/t13-,16+/m0/s1.
What are the key properties of 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone?
2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone has a molecular weight of 370.88 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S)-2-azabicyclo[2.2.1]heptan-2-yl]-1-[2-(4-chlorophenyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-5-yl]ethanone is sourced from PubChem (CID 133128264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).