(3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

C20H23N3O4 — CID 71686202

IUPAC(3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1cc(OC)c([C@H]2N(c3ccccn3)C(=O)[C@@H]3CCCN32)cc1OC
InChIInChI=1S/C20H23N3O4/c1-25-15-12-17(27-3)16(26-2)11-13(15)19-22-10-6-7-14(22)20(24)23(19)18-8-4-5-9-21-18/h4-5,8-9,11-12,14,19H,6-7,10H2,1-3H3/t14-,19+/m0/s1
InChIKeyCLMGKNKTVLJDLP-IFXJQAMLSA-N
MW369.42 g/mol
LogP2.62
Rot. Bonds5

About (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one

(3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686202) has the molecular formula C20H23N3O4 and a molecular weight of 369.42 g/mol. Its IUPAC name is (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686202
Molecular FormulaC20H23N3O4
Molecular Weight369.42 g/mol
Exact Mass369.17
IUPAC Name(3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1cc(OC)c([C@H]2N(c3ccccn3)C(=O)[C@@H]3CCCN32)cc1OC
InChIInChI=1S/C20H23N3O4/c1-25-15-12-17(27-3)16(26-2)11-13(15)19-22-10-6-7-14(22)20(24)23(19)18-8-4-5-9-21-18/h4-5,8-9,11-12,14,19H,6-7,10H2,1-3H3/t14-,19+/m0/s1
InChIKeyCLMGKNKTVLJDLP-IFXJQAMLSA-N
XLogP2.62
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686202) is (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1cc(OC)c([C@H]2N(c3ccccn3)C(=O)[C@@H]3CCCN32)cc1OC.
What is the InChIKey of (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is CLMGKNKTVLJDLP-IFXJQAMLSA-N. The full InChI is InChI=1S/C20H23N3O4/c1-25-15-12-17(27-3)16(26-2)11-13(15)19-22-10-6-7-14(22)20(24)23(19)18-8-4-5-9-21-18/h4-5,8-9,11-12,14,19H,6-7,10H2,1-3H3/t14-,19+/m0/s1.
What are the key properties of (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 369.42 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-2-pyridin-2-yl-3-(2,4,5-trimethoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).