4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C28H26ClN7O2 — CID 86567123

IUPAC4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ncccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O
InChIInChI=1S/C28H26ClN7O2/c1-15(2)35-25-23(31-26(35)20-7-6-12-30-27(20)38-5)28(37)36(24(25)17-8-10-18(29)11-9-17)19-13-16(3)22-21(14-19)34(4)33-32-22/h6-15,24H,1-5H3
InChIKeyGAVLMQAIIHDXBG-UHFFFAOYSA-N
MW528.02 g/mol
LogP5.53
Rot. Bonds5

About 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86567123) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID86567123
Molecular FormulaC28H26ClN7O2
Molecular Weight528.02 g/mol
Exact Mass527.18
IUPAC Name4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ncccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O
InChIInChI=1S/C28H26ClN7O2/c1-15(2)35-25-23(31-26(35)20-7-6-12-30-27(20)38-5)28(37)36(24(25)17-8-10-18(29)11-9-17)19-13-16(3)22-21(14-19)34(4)33-32-22/h6-15,24H,1-5H3
InChIKeyGAVLMQAIIHDXBG-UHFFFAOYSA-N
XLogP5.53
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge

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Related Compounds

(4S)-4-(4-chlorophenyl)-2-(3,6-dihydro-2H-pyran-4-yl)-5-(3,7-dimethylbenzotriazol-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 121282728
(4R)-4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(oxan-4-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86290957
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,5-dimethyl-2-oxo-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767050
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(1,4-dimethyl-6-oxo-2-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86767049
(4R)-5-(5-chloro-1-methyl-2-oxo-3-pyridinyl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679278
5-(1,3-benzothiazol-6-yl)-4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500197
4-(4-chloro-2-methylphenyl)-5-(3-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86766987
5-(3-chloro-2-fluorophenyl)-4-(4-chlorophenyl)-2-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 71679931
2-[4-[5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-5-methoxy-2-pyridinyl]acetonitrile
CID 86766923
(4R)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-propan-2-yl-2-(1,3-thiazol-2-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 86567503
3-[5-(3-chlorophenyl)-4-(4-chlorophenyl)-6-oxo-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-2-yl]-4-methoxybenzonitrile
CID 86766986
4-(4-chlorophenyl)-5-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
CID 139500058

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86567123) is 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnn(C)c3c1)C2=O.
What is the InChIKey of 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is GAVLMQAIIHDXBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c1-15(2)35-25-23(31-26(35)20-7-6-12-30-27(20)38-5)28(37)36(24(25)17-8-10-18(29)11-9-17)19-13-16(3)22-21(14-19)34(4)33-32-22/h6-15,24H,1-5H3.
What are the key properties of 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 528.02 g/mol, XLogP of 5.53, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(3,7-dimethylbenzotriazol-5-yl)-2-(2-methoxy-3-pyridinyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86567123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).