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

C33H32Cl2N4O4 — CID 71678430

IUPAC4-(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
SMILESCOc1ccc(C(=O)N2CC(O)C2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C33H32Cl2N4O4/c1-17(2)38-30-28(36-31(38)25-13-20(7-11-27(25)43-5)32(41)37-15-23(40)16-37)33(42)39(26-14-22(35)8-6-18(26)3)29(30)24-10-9-21(34)12-19(24)4/h6-14,17,23,29,40H,15-16H2,1-5H3
InChIKeyHDXSASRATCKTIY-UHFFFAOYSA-N
MW619.55 g/mol
LogP6.63
Rot. Bonds6

About 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

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 (PubChem CID 71678430) has the molecular formula C33H32Cl2N4O4 and a molecular weight of 619.55 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID71678430
Molecular FormulaC33H32Cl2N4O4
Molecular Weight619.55 g/mol
Exact Mass618.18
IUPAC Name4-(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
SMILESCOc1ccc(C(=O)N2CC(O)C2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C33H32Cl2N4O4/c1-17(2)38-30-28(36-31(38)25-13-20(7-11-27(25)43-5)32(41)37-15-23(40)16-37)33(42)39(26-14-22(35)8-6-18(26)3)29(30)24-10-9-21(34)12-19(24)4/h6-14,17,23,29,40H,15-16H2,1-5H3
InChIKeyHDXSASRATCKTIY-UHFFFAOYSA-N
XLogP6.63
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1ccc(C(=O)N2CC(O)C2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1C)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 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?
The InChIKey is HDXSASRATCKTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N4O4/c1-17(2)38-30-28(36-31(38)25-13-20(7-11-27(25)43-5)32(41)37-15-23(40)16-37)33(42)39(26-14-22(35)8-6-18(26)3)29(30)24-10-9-21(34)12-19(24)4/h6-14,17,23,29,40H,15-16H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 619.55 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 71678430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).