5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C33H32Cl2N4O4 — CID 71678434

IUPAC5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ccc(C(=O)N2CCOCC2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C33H32Cl2N4O4/c1-19(2)38-30-28(36-31(38)25-17-22(8-12-27(25)42-4)32(40)37-13-15-43-16-14-37)33(41)39(26-18-24(35)9-5-20(26)3)29(30)21-6-10-23(34)11-7-21/h5-12,17-19,29H,13-16H2,1-4H3
InChIKeyPFKBLSFRCDFQGP-UHFFFAOYSA-N
MW619.55 g/mol
LogP6.98
Rot. Bonds6

About 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678434) has the molecular formula C33H32Cl2N4O4 and a molecular weight of 619.55 g/mol. Its IUPAC name is 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID71678434
Molecular FormulaC33H32Cl2N4O4
Molecular Weight619.55 g/mol
Exact Mass618.18
IUPAC Name5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1ccc(C(=O)N2CCOCC2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C33H32Cl2N4O4/c1-19(2)38-30-28(36-31(38)25-17-22(8-12-27(25)42-4)32(40)37-13-15-43-16-14-37)33(41)39(26-18-24(35)9-5-20(26)3)29(30)21-6-10-23(34)11-7-21/h5-12,17-19,29H,13-16H2,1-4H3
InChIKeyPFKBLSFRCDFQGP-UHFFFAOYSA-N
XLogP6.98
TPSA76.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.55
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678434) is 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ccc(C(=O)N2CCOCC2)cc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is PFKBLSFRCDFQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N4O4/c1-19(2)38-30-28(36-31(38)25-17-22(8-12-27(25)42-4)32(40)37-13-15-43-16-14-37)33(41)39(26-18-24(35)9-5-20(26)3)29(30)21-6-10-23(34)11-7-21/h5-12,17-19,29H,13-16H2,1-4H3.
What are the key properties of 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 619.55 g/mol, XLogP of 6.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-2-[2-methoxy-5-(morpholine-4-carbonyl)phenyl]-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).