(5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

C27H32ClN3O4 — CID 42466806

IUPAC(5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESCOc1ccc(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c(O)c1
InChIInChI=1S/C27H32ClN3O4/c1-35-22-9-8-20(24(32)14-22)17-30-12-10-21(11-13-30)27(15-19-4-2-3-5-23(19)28)25(33)31(26(34)29-27)16-18-6-7-18/h2-5,8-9,14,18,21,32H,6-7,10-13,15-17H2,1H3,(H,29,34)/t27-/m0/s1
InChIKeyAZKVXJFNPMZAQX-MHZLTWQESA-N
MW498.02 g/mol
LogP4.21
Rot. Bonds8

About (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione

(5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (PubChem CID 42466806) has the molecular formula C27H32ClN3O4 and a molecular weight of 498.02 g/mol. Its IUPAC name is (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
PubChem CID42466806
Molecular FormulaC27H32ClN3O4
Molecular Weight498.02 g/mol
Exact Mass497.21
IUPAC Name(5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
SMILESCOc1ccc(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c(O)c1
InChIInChI=1S/C27H32ClN3O4/c1-35-22-9-8-20(24(32)14-22)17-30-12-10-21(11-13-30)27(15-19-4-2-3-5-23(19)28)25(33)31(26(34)29-27)16-18-6-7-18/h2-5,8-9,14,18,21,32H,6-7,10-13,15-17H2,1H3,(H,29,34)/t27-/m0/s1
InChIKeyAZKVXJFNPMZAQX-MHZLTWQESA-N
XLogP4.21
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.02
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 45193861
5-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione
CID 45172810
(5R)-5-(1-benzylpiperidin-4-yl)-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]imidazolidine-2,4-dione
CID 26275267
(5R)-3-(2-methoxyethyl)-5-[(3-methoxyphenyl)methyl]-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione
CID 42481511
5-[(2-chlorophenyl)methyl]-5-[1-(3,5-dimethylbenzoyl)piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 45184206
2-[(4-benzylpiperazin-1-yl)methyl]-5-methoxyphenol
CID 783532
1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-ol
CID 2845869
5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(4-methylpent-2-enoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 74803749
(5R)-5-ethyl-5-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-3-(2-methylprop-2-enyl)imidazolidine-2,4-dione
CID 26276756
(5S)-3-but-2-ynyl-5-[1-[(2,5-dimethoxyphenyl)methyl]piperidin-4-yl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 42501552
5-[(2-chlorophenyl)methyl]-3-(2-methoxyethyl)-5-[1-(2-phenylpropanoyl)piperidin-4-yl]imidazolidine-2,4-dione
CID 45206652
(5S)-5-[(2-chlorophenyl)methyl]-5-[1-[(1R)-cyclohex-3-ene-1-carbonyl]piperidin-4-yl]-3-(2-methoxyethyl)imidazolidine-2,4-dione
CID 42468381

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione (CID 42466806) is (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is COc1ccc(CN2CCC([C@]3(Cc4ccccc4Cl)NC(=O)N(CC4CC4)C3=O)CC2)c(O)c1.
What is the InChIKey of (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
The InChIKey is AZKVXJFNPMZAQX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H32ClN3O4/c1-35-22-9-8-20(24(32)14-22)17-30-12-10-21(11-13-30)27(15-19-4-2-3-5-23(19)28)25(33)31(26(34)29-27)16-18-6-7-18/h2-5,8-9,14,18,21,32H,6-7,10-13,15-17H2,1H3,(H,29,34)/t27-/m0/s1.
What are the key properties of (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione?
(5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione has a molecular weight of 498.02 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-[1-[(2-hydroxy-4-methoxyphenyl)methyl]piperidin-4-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 42466806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).