[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone

C21H22N4O2 — CID 120659116

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCc2cn3ccccc3n2)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C21H22N4O2/c26-21(25-11-16-9-22-10-17(16)12-25)15-4-3-5-19(8-15)27-14-18-13-24-7-2-1-6-20(24)23-18/h1-8,13,16-17,22H,9-12,14H2/t16-,17+
InChIKeyWOPWAZDCQJLOMH-CALCHBBNSA-N
MW362.43 g/mol
LogP2.20
Rot. Bonds4

About [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone (PubChem CID 120659116) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
PubChem CID120659116
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1cccc(OCc2cn3ccccc3n2)c1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C21H22N4O2/c26-21(25-11-16-9-22-10-17(16)12-25)15-4-3-5-19(8-15)27-14-18-13-24-7-2-1-6-20(24)23-18/h1-8,13,16-17,22H,9-12,14H2/t16-,17+
InChIKeyWOPWAZDCQJLOMH-CALCHBBNSA-N
XLogP2.20
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 3-(imidazo[1,2-a]pyridin-2-ylmethoxy)benzoate
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3-(imidazo[1,2-a]pyridin-2-ylmethoxy)-N-piperidin-4-yl-N-propylbenzamide
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Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone (CID 120659116) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone is O=C(c1cccc(OCc2cn3ccccc3n2)c1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone?
The InChIKey is WOPWAZDCQJLOMH-CALCHBBNSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-21(25-11-16-9-22-10-17(16)12-25)15-4-3-5-19(8-15)27-14-18-13-24-7-2-1-6-20(24)23-18/h1-8,13,16-17,22H,9-12,14H2/t16-,17+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone has a molecular weight of 362.43 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[3-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 120659116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).