4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one

C31H32Cl2N4O4 — CID 166451120

IUPAC4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one
SMILESC=C1C(=O)NCCN1C(=O)N1C(c2ccc(OC)cc2OC(C)C)N[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-29,35H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+,29?/m0/s1
InChIKeySAHMAJVEBYVQOZ-POZJPKTBSA-N
MW595.53 g/mol
LogP6.24
Rot. Bonds6

About 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one

4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one (PubChem CID 166451120) has the molecular formula C31H32Cl2N4O4 and a molecular weight of 595.53 g/mol. Its IUPAC name is 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one.

Molecular Properties

Compound Name4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one
PubChem CID166451120
Molecular FormulaC31H32Cl2N4O4
Molecular Weight595.53 g/mol
Exact Mass594.18
IUPAC Name4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one
SMILESC=C1C(=O)NCCN1C(=O)N1C(c2ccc(OC)cc2OC(C)C)N[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C31H32Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-29,35H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+,29?/m0/s1
InChIKeySAHMAJVEBYVQOZ-POZJPKTBSA-N
XLogP6.24
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one?
The IUPAC name of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one (CID 166451120) is 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one.
What is the SMILES notation for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one?
The canonical SMILES for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one is C=C1C(=O)NCCN1C(=O)N1C(c2ccc(OC)cc2OC(C)C)N[C@@H](c2ccc(Cl)cc2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one?
The InChIKey is SAHMAJVEBYVQOZ-POZJPKTBSA-N. The full InChI is InChI=1S/C31H32Cl2N4O4/c1-18(2)41-26-17-24(40-4)13-14-25(26)29-35-27(20-5-9-22(32)10-6-20)28(21-7-11-23(33)12-8-21)37(29)31(39)36-16-15-34-30(38)19(36)3/h5-14,17-18,27-29,35H,3,15-16H2,1-2,4H3,(H,34,38)/t27-,28+,29?/m0/s1.
What are the key properties of 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one?
4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one has a molecular weight of 595.53 g/mol, XLogP of 6.24, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R)-4,5-bis(4-chlorophenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)imidazolidine-1-carbonyl]-3-methylidenepiperazin-2-one is sourced from PubChem (CID 166451120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).