1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one

C30H33ClN2O4 — CID 163954810

IUPAC1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one
SMILESCOc1ccc(C2=CC3=C(CC(C(C)C)=C2)C(c2ccc(Cl)cc2)N(C2CCOCC2)C3=O)c(OC)n1
InChIInChI=1S/C30H33ClN2O4/c1-18(2)20-15-21(24-9-10-27(35-3)32-29(24)36-4)17-26-25(16-20)28(19-5-7-22(31)8-6-19)33(30(26)34)23-11-13-37-14-12-23/h5-10,15,17-18,23,28H,11-14,16H2,1-4H3
InChIKeySCLBNSCVBJIVTO-UHFFFAOYSA-N
MW521.06 g/mol
LogP6.18
Rot. Bonds6

About 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one

1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one (PubChem CID 163954810) has the molecular formula C30H33ClN2O4 and a molecular weight of 521.06 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one
PubChem CID163954810
Molecular FormulaC30H33ClN2O4
Molecular Weight521.06 g/mol
Exact Mass520.21
IUPAC Name1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one
SMILESCOc1ccc(C2=CC3=C(CC(C(C)C)=C2)C(c2ccc(Cl)cc2)N(C2CCOCC2)C3=O)c(OC)n1
InChIInChI=1S/C30H33ClN2O4/c1-18(2)20-15-21(24-9-10-27(35-3)32-29(24)36-4)17-26-25(16-20)28(19-5-7-22(31)8-6-19)33(30(26)34)23-11-13-37-14-12-23/h5-10,15,17-18,23,28H,11-14,16H2,1-4H3
InChIKeySCLBNSCVBJIVTO-UHFFFAOYSA-N
XLogP6.18
TPSA60.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-bromo-6-(4-chlorophenyl)-5-(oxan-4-yl)-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-4-one
CID 86703173
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxyphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600501
(4Z)-5-(4-chlorophenyl)-1-cyclohexyl-4-[hydroxy-(4-methoxy-3-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
CID 108600477
4-[2-(2,4-dimethoxypyrimidin-5-yl)-5-(oxan-4-yl)-4-oxo-1-propan-2-yl-6H-pyrrolo[3,4-b]pyrrol-6-yl]benzonitrile
CID 86703209
(5S)-4-[(4-chlorophenyl)-hydroxymethylidene]-5-(4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 1341493
2-(4-chlorophenyl)-5-methyl-3-(oxan-4-yl)imidazolidin-4-one
CID 83256838
3-(4-chlorophenyl)-5-cyclohexyl-4-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43857433
4-(4-chlorophenyl)-5-cyclohexyl-3-(4-methoxyphenyl)-1,4-dihydropyrrolo[3,4-d]pyrazol-6-one
CID 43858804
(4E)-1-cyclopentyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 108612991
(4E)-4-[(5-chloro-2-methoxyphenyl)-hydroxymethylidene]-5-(4-chlorophenyl)-1-cyclohexylpyrrolidine-2,3-dione
CID 108600444
4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 73325348
(4Z)-4-[(4-chlorophenyl)-hydroxymethylidene]-1-[3-(2-hydroxyethylamino)propyl]-5-(4-methoxyphenyl)pyrrolidine-2,3-dione
CID 16762385

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The IUPAC name of 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one (CID 163954810) is 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one.
What is the SMILES notation for 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The canonical SMILES for 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one is COc1ccc(C2=CC3=C(CC(C(C)C)=C2)C(c2ccc(Cl)cc2)N(C2CCOCC2)C3=O)c(OC)n1.
What is the InChIKey of 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
The InChIKey is SCLBNSCVBJIVTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O4/c1-18(2)20-15-21(24-9-10-27(35-3)32-29(24)36-4)17-26-25(16-20)28(19-5-7-22(31)8-6-19)33(30(26)34)23-11-13-37-14-12-23/h5-10,15,17-18,23,28H,11-14,16H2,1-4H3.
What are the key properties of 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one?
1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one has a molecular weight of 521.06 g/mol, XLogP of 6.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-(2,6-dimethoxy-3-pyridinyl)-2-(oxan-4-yl)-7-propan-2-yl-1,8-dihydrocyclohepta[c]pyrrol-3-one is sourced from PubChem (CID 163954810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).