2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C29H28Cl2N4O2 — CID 71678773

IUPAC2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1cc(CN)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C29H28Cl2N4O2/c1-16(2)34-27-25(33-28(34)22-12-6-18(15-32)13-24(22)37-4)29(36)35(23-14-21(31)9-5-17(23)3)26(27)19-7-10-20(30)11-8-19/h5-14,16,26H,15,32H2,1-4H3
InChIKeyMSRGKAGCQFVQIT-UHFFFAOYSA-N
MW535.48 g/mol
LogP6.96
Rot. Bonds6

About 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 71678773) has the molecular formula C29H28Cl2N4O2 and a molecular weight of 535.48 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
PubChem CID71678773
Molecular FormulaC29H28Cl2N4O2
Molecular Weight535.48 g/mol
Exact Mass534.16
IUPAC Name2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
SMILESCOc1cc(CN)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O
InChIInChI=1S/C29H28Cl2N4O2/c1-16(2)34-27-25(33-28(34)22-12-6-18(15-32)13-24(22)37-4)29(36)35(23-14-21(31)9-5-17(23)3)26(27)19-7-10-20(30)11-8-19/h5-14,16,26H,15,32H2,1-4H3
InChIKeyMSRGKAGCQFVQIT-UHFFFAOYSA-N
XLogP6.96
TPSA73.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The IUPAC name of 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 71678773) is 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.
What is the SMILES notation for 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The canonical SMILES for 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1cc(CN)ccc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)cc1)N(c1cc(Cl)ccc1C)C2=O.
What is the InChIKey of 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
The InChIKey is MSRGKAGCQFVQIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O2/c1-16(2)34-27-25(33-28(34)22-12-6-18(15-32)13-24(22)37-4)29(36)35(23-14-21(31)9-5-17(23)3)26(27)19-7-10-20(30)11-8-19/h5-14,16,26H,15,32H2,1-4H3.
What are the key properties of 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?
2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 535.48 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2-methoxyphenyl]-5-(5-chloro-2-methylphenyl)-4-(4-chlorophenyl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 71678773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).