3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one

C25H27ClN4O2 — CID 86567571

IUPAC3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1cc(N2C(=O)c3nc(C4CC4)n(C(C)(C)C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
InChIInChI=1S/C25H27ClN4O2/c1-14-12-18(13-28(5)23(14)31)29-20(15-8-10-17(26)11-9-15)21-19(24(29)32)27-22(16-6-7-16)30(21)25(2,3)4/h8-13,16,20H,6-7H2,1-5H3
InChIKeySDLMPYCGZKLARA-UHFFFAOYSA-N
MW450.97 g/mol
LogP4.93
Rot. Bonds3

About 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one

3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 86567571) has the molecular formula C25H27ClN4O2 and a molecular weight of 450.97 g/mol. Its IUPAC name is 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID86567571
Molecular FormulaC25H27ClN4O2
Molecular Weight450.97 g/mol
Exact Mass450.18
IUPAC Name3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCc1cc(N2C(=O)c3nc(C4CC4)n(C(C)(C)C)c3C2c2ccc(Cl)cc2)cn(C)c1=O
InChIInChI=1S/C25H27ClN4O2/c1-14-12-18(13-28(5)23(14)31)29-20(15-8-10-17(26)11-9-15)21-19(24(29)32)27-22(16-6-7-16)30(21)25(2,3)4/h8-13,16,20H,6-7H2,1-5H3
InChIKeySDLMPYCGZKLARA-UHFFFAOYSA-N
XLogP4.93
TPSA60.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.97
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge

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Related Compounds

4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-c]pyrazol-6-one
CID 86294479
(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
6-(4-chlorophenyl)-3-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-(2-methylpyrazol-3-yl)-6H-pyrrolo[3,4-d]pyrazol-4-one
CID 86343544
5-[4-amino-3-[amino(methyl)amino]-5-methylphenyl]-4-(4-chlorophenyl)-2-cyclopropyl-3-(oxetan-3-yl)-4H-pyrrolo[3,4-d]imidazol-6-one
CID 144749940
(4R)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-(methoxymethyl)-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826360
1-(azetidin-3-yl)-4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 91826339
(6R)-6-(4-chlorophenyl)-3-cyclopropyl-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-methyl-6H-pyrrolo[2,3-c]pyrrol-4-one
CID 122553470
6-(4-chlorophenyl)-2-[2-(dimethylamino)pyrimidin-5-yl]-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-1-methyl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 122553463
(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
3-[4-(4-chlorophenyl)-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-3-methyl-6-oxo-4H-pyrrolo[3,4-d]pyrazol-1-yl]azetidine-1-carboxylic acid
CID 130234503
5-(5-chloro-1-methyl-6-oxo-3-pyridinyl)-4-(4-chlorophenyl)-1,3-dimethyl-4H-pyrrolo[3,4-d]pyrazol-6-one
CID 86292000
6-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-1-methyl-3-(1-methylazetidin-3-yl)-6H-pyrrolo[2,3-c]pyrrol-4-one
CID 122553393

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one (CID 86567571) is 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one is Cc1cc(N2C(=O)c3nc(C4CC4)n(C(C)(C)C)c3C2c2ccc(Cl)cc2)cn(C)c1=O.
What is the InChIKey of 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is SDLMPYCGZKLARA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O2/c1-14-12-18(13-28(5)23(14)31)29-20(15-8-10-17(26)11-9-15)21-19(24(29)32)27-22(16-6-7-16)30(21)25(2,3)4/h8-13,16,20H,6-7H2,1-5H3.
What are the key properties of 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one?
3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 450.97 g/mol, XLogP of 4.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4-chlorophenyl)-2-cyclopropyl-5-(1,5-dimethyl-6-oxo-3-pyridinyl)-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 86567571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).