3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide

C29H27Cl2N5O3 — CID 86766983

IUPAC3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cncc(Cl)c1)C2=O
InChIInChI=1S/C29H27Cl2N5O3/c1-16(2)35-26-24(33-27(35)22-12-18(28(37)34(3)4)8-11-23(22)39-5)29(38)36(21-13-20(31)14-32-15-21)25(26)17-6-9-19(30)10-7-17/h6-16,25H,1-5H3
InChIKeyKSHVHIYZTYPPHF-UHFFFAOYSA-N
MW564.47 g/mol
LogP6.29
Rot. Bonds6

About 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide

3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide (PubChem CID 86766983) has the molecular formula C29H27Cl2N5O3 and a molecular weight of 564.47 g/mol. Its IUPAC name is 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
PubChem CID86766983
Molecular FormulaC29H27Cl2N5O3
Molecular Weight564.47 g/mol
Exact Mass563.15
IUPAC Name3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide
SMILESCOc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cncc(Cl)c1)C2=O
InChIInChI=1S/C29H27Cl2N5O3/c1-16(2)35-26-24(33-27(35)22-12-18(28(37)34(3)4)8-11-23(22)39-5)29(38)36(21-13-20(31)14-32-15-21)25(26)17-6-9-19(30)10-7-17/h6-16,25H,1-5H3
InChIKeyKSHVHIYZTYPPHF-UHFFFAOYSA-N
XLogP6.29
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.47
LogP ≤ 56.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide with MolForge

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Related Compounds

2-(6,8-Dichloro-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-yl)-N-methyl-N-phenylacetamide
CID 24945828
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2,6-dimethoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678601
5-(3-chloro-2-fluorophenyl)-4-(4-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678942
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(5-fluoro-2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766851
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-fluoro-6-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766852
(4S)-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(4-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 145989243
(4S)-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 145989532
(4S)-4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71655944
5-(5-chloro-2-methoxy-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678102
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-(2-methoxyphenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678260
4-(4-chloro-2-methylphenyl)-5-(5-chloro-2-methylphenyl)-2-[5-(3-hydroxyazetidine-1-carbonyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678430
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[5-(hydroxymethyl)-2-methoxyphenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71678432

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?
The IUPAC name of 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide (CID 86766983) is 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?
The canonical SMILES for 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide is COc1ccc(C(=O)N(C)C)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cncc(Cl)c1)C2=O.
What is the InChIKey of 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?
The InChIKey is KSHVHIYZTYPPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27Cl2N5O3/c1-16(2)35-26-24(33-27(35)22-12-18(28(37)34(3)4)8-11-23(22)39-5)29(38)36(21-13-20(31)14-32-15-21)25(26)17-6-9-19(30)10-7-17/h6-16,25H,1-5H3.
What are the key properties of 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide?
3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide has a molecular weight of 564.47 g/mol, XLogP of 6.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chlorophenyl)-5-(5-chloro-3-pyridinyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxy-N,N-dimethylbenzamide is sourced from PubChem (CID 86766983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).