4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

C32H35ClN4O5 — CID 122606273

IUPAC4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESCCOc1cccc([C@@H]2N=C(c3ccc(OC)cc3OC(C)C)N(C(=O)N3CCNC(=O)C3)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H35ClN4O5/c1-5-41-25-8-6-7-22(17-25)29-30(21-9-11-23(33)12-10-21)37(32(39)36-16-15-34-28(38)19-36)31(35-29)26-14-13-24(40-4)18-27(26)42-20(2)3/h6-14,17-18,20,29-30H,5,15-16,19H2,1-4H3,(H,34,38)/t29-,30+/m0/s1
InChIKeyNTPVNSVLNNUXEH-XZWHSSHBSA-N
MW591.11 g/mol
LogP5.63
Rot. Bonds8

About 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one

4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (PubChem CID 122606273) has the molecular formula C32H35ClN4O5 and a molecular weight of 591.11 g/mol. Its IUPAC name is 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.

Molecular Properties

Compound Name4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
PubChem CID122606273
Molecular FormulaC32H35ClN4O5
Molecular Weight591.11 g/mol
Exact Mass590.23
IUPAC Name4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one
SMILESCCOc1cccc([C@@H]2N=C(c3ccc(OC)cc3OC(C)C)N(C(=O)N3CCNC(=O)C3)[C@@H]2c2ccc(Cl)cc2)c1
InChIInChI=1S/C32H35ClN4O5/c1-5-41-25-8-6-7-22(17-25)29-30(21-9-11-23(33)12-10-21)37(32(39)36-16-15-34-28(38)19-36)31(35-29)26-14-13-24(40-4)18-27(26)42-20(2)3/h6-14,17-18,20,29-30H,5,15-16,19H2,1-4H3,(H,34,38)/t29-,30+/m0/s1
InChIKeyNTPVNSVLNNUXEH-XZWHSSHBSA-N
XLogP5.63
TPSA92.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.11
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The IUPAC name of 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one (CID 122606273) is 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one.
What is the SMILES notation for 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The canonical SMILES for 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is CCOc1cccc([C@@H]2N=C(c3ccc(OC)cc3OC(C)C)N(C(=O)N3CCNC(=O)C3)[C@@H]2c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
The InChIKey is NTPVNSVLNNUXEH-XZWHSSHBSA-N. The full InChI is InChI=1S/C32H35ClN4O5/c1-5-41-25-8-6-7-22(17-25)29-30(21-9-11-23(33)12-10-21)37(32(39)36-16-15-34-28(38)19-36)31(35-29)26-14-13-24(40-4)18-27(26)42-20(2)3/h6-14,17-18,20,29-30H,5,15-16,19H2,1-4H3,(H,34,38)/t29-,30+/m0/s1.
What are the key properties of 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one?
4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one has a molecular weight of 591.11 g/mol, XLogP of 5.63, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R)-5-(4-chlorophenyl)-4-(3-ethoxyphenyl)-2-(4-methoxy-2-propan-2-yloxyphenyl)-4,5-dihydroimidazole-1-carbonyl]piperazin-2-one is sourced from PubChem (CID 122606273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).