[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone

C27H25N3O4 — CID 41037884

IUPAC[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H25N3O4/c31-27(30-13-3-4-23(30)20-8-11-24-25(16-20)33-15-14-32-24)19-6-9-22(10-7-19)34-18-21-17-29-12-2-1-5-26(29)28-21/h1-2,5-12,16-17,23H,3-4,13-15,18H2/t23-/m1/s1
InChIKeyOBPIAXMCZFXMHK-HSZRJFAPSA-N
MW455.51 g/mol
LogP4.66
Rot. Bonds5

About [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone

[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone (PubChem CID 41037884) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone.

Molecular Properties

Compound Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
PubChem CID41037884
Molecular FormulaC27H25N3O4
Molecular Weight455.51 g/mol
Exact Mass455.18
IUPAC Name[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone
SMILESO=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C27H25N3O4/c31-27(30-13-3-4-23(30)20-8-11-24-25(16-20)33-15-14-32-24)19-6-9-22(10-7-19)34-18-21-17-29-12-2-1-5-26(29)28-21/h1-2,5-12,16-17,23H,3-4,13-15,18H2/t23-/m1/s1
InChIKeyOBPIAXMCZFXMHK-HSZRJFAPSA-N
XLogP4.66
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone?
The IUPAC name of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone (CID 41037884) is [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone.
What is the SMILES notation for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone?
The canonical SMILES for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone is O=C(c1ccc(OCc2cn3ccccc3n2)cc1)N1CCC[C@@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone?
The InChIKey is OBPIAXMCZFXMHK-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H25N3O4/c31-27(30-13-3-4-23(30)20-8-11-24-25(16-20)33-15-14-32-24)19-6-9-22(10-7-19)34-18-21-17-29-12-2-1-5-26(29)28-21/h1-2,5-12,16-17,23H,3-4,13-15,18H2/t23-/m1/s1.
What are the key properties of [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone?
[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone has a molecular weight of 455.51 g/mol, XLogP of 4.66, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-[4-(imidazo[1,2-a]pyridin-2-ylmethoxy)phenyl]methanone is sourced from PubChem (CID 41037884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).