[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone

C31H36N6O2 — CID 164556363

IUPAC[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone
SMILESCCc1ccc2cc(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)cc(OC)n4c3C3CC3)n(CC3CC3)c2n1
InChIInChI=1S/C31H36N6O2/c1-3-21-9-8-19-12-25(35(30(19)33-21)16-17-4-5-17)28-29(18-6-7-18)37-26(34-28)13-20(14-27(37)39-2)31(38)36-22-10-11-24(36)23(32)15-22/h8-9,12-14,17-18,22-24H,3-7,10-11,15-16,32H2,1-2H3/t22-,23+,24+/m0/s1
InChIKeyVWUSRHCKIYBEJB-RBZQAINGSA-N
MW524.67 g/mol
LogP4.91
Rot. Bonds7

About [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone

[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone (PubChem CID 164556363) has the molecular formula C31H36N6O2 and a molecular weight of 524.67 g/mol. Its IUPAC name is [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone.

Molecular Properties

Compound Name[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone
PubChem CID164556363
Molecular FormulaC31H36N6O2
Molecular Weight524.67 g/mol
Exact Mass524.29
IUPAC Name[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone
SMILESCCc1ccc2cc(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)cc(OC)n4c3C3CC3)n(CC3CC3)c2n1
InChIInChI=1S/C31H36N6O2/c1-3-21-9-8-19-12-25(35(30(19)33-21)16-17-4-5-17)28-29(18-6-7-18)37-26(34-28)13-20(14-27(37)39-2)31(38)36-22-10-11-24(36)23(32)15-22/h8-9,12-14,17-18,22-24H,3-7,10-11,15-16,32H2,1-2H3/t22-,23+,24+/m0/s1
InChIKeyVWUSRHCKIYBEJB-RBZQAINGSA-N
XLogP4.91
TPSA90.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone?
The IUPAC name of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone (CID 164556363) is [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone.
What is the SMILES notation for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone?
The canonical SMILES for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone is CCc1ccc2cc(-c3nc4cc(C(=O)N5[C@H]6CC[C@@H]5[C@H](N)C6)cc(OC)n4c3C3CC3)n(CC3CC3)c2n1.
What is the InChIKey of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone?
The InChIKey is VWUSRHCKIYBEJB-RBZQAINGSA-N. The full InChI is InChI=1S/C31H36N6O2/c1-3-21-9-8-19-12-25(35(30(19)33-21)16-17-4-5-17)28-29(18-6-7-18)37-26(34-28)13-20(14-27(37)39-2)31(38)36-22-10-11-24(36)23(32)15-22/h8-9,12-14,17-18,22-24H,3-7,10-11,15-16,32H2,1-2H3/t22-,23+,24+/m0/s1.
What are the key properties of [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone?
[(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone has a molecular weight of 524.67 g/mol, XLogP of 4.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S)-2-amino-7-azabicyclo[2.2.1]heptan-7-yl]-[3-cyclopropyl-2-[1-(cyclopropylmethyl)-6-ethylpyrrolo[2,3-b]pyridin-2-yl]-5-methoxyimidazo[1,2-a]pyridin-7-yl]methanone is sourced from PubChem (CID 164556363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).