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

C21H24N2O4 — CID 71686152

IUPAC(3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)[C@@H]3CCCN3[C@H]2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C21H24N2O4/c1-25-15-8-6-14(7-9-15)23-20(22-12-4-5-18(22)21(23)24)17-13-16(26-2)10-11-19(17)27-3/h6-11,13,18,20H,4-5,12H2,1-3H3/t18-,20+/m0/s1
InChIKeyBMGPWUBXRHZYJV-AZUAARDMSA-N
MW368.43 g/mol
LogP3.22
Rot. Bonds5

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

(3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (PubChem CID 71686152) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.

Molecular Properties

Compound Name(3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
PubChem CID71686152
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name(3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
SMILESCOc1ccc(N2C(=O)[C@@H]3CCCN3[C@H]2c2cc(OC)ccc2OC)cc1
InChIInChI=1S/C21H24N2O4/c1-25-15-8-6-14(7-9-15)23-20(22-12-4-5-18(22)21(23)24)17-13-16(26-2)10-11-19(17)27-3/h6-11,13,18,20H,4-5,12H2,1-3H3/t18-,20+/m0/s1
InChIKeyBMGPWUBXRHZYJV-AZUAARDMSA-N
XLogP3.22
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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Related Compounds

3-(2,5-dimethoxyphenyl)-2-(5-methyl-1,2-oxazol-3-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 3238192
3-(2-chlorophenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 5308116
3-(2-ethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 5308809
(3S,7aS)-3-[4-(dimethylamino)phenyl]-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 7086308
(3R,7aS)-3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686322
2-(4-methoxyphenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 18553461
(3R,7aS)-2-(3-chloro-4-methoxyphenyl)-3-(4-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686249
2-(4-chlorophenyl)-3-(2-methoxynaphthalen-1-yl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 20856772
(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
(3R,7aS)-3-(3-bromophenyl)-2-(3-chloro-4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686253
(3R,7aS)-3-(2-ethoxyphenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686335
4-[2-(2,5-dimethoxyphenyl)pyrrolidine-1-carbonyl]-1-(4-methylsulfanylphenyl)pyrrolidin-2-one
CID 55543629

Frequently Asked Questions

What is the IUPAC name of (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The IUPAC name of (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one (CID 71686152) is (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one.
What is the SMILES notation for (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The canonical SMILES for (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is COc1ccc(N2C(=O)[C@@H]3CCCN3[C@H]2c2cc(OC)ccc2OC)cc1.
What is the InChIKey of (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
The InChIKey is BMGPWUBXRHZYJV-AZUAARDMSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-25-15-8-6-14(7-9-15)23-20(22-12-4-5-18(22)21(23)24)17-13-16(26-2)10-11-19(17)27-3/h6-11,13,18,20H,4-5,12H2,1-3H3/t18-,20+/m0/s1.
What are the key properties of (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one?
(3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one has a molecular weight of 368.43 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,7aS)-3-(2,5-dimethoxyphenyl)-2-(4-methoxyphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one is sourced from PubChem (CID 71686152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).