3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane

C30H38Cl2N2O3 — CID 143518393

IUPAC3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane
SMILESCC.O=C1N(CC2CCCC2)C(=O)C2(CCC(c3cccc(O)c3)CC2)N1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H32Cl2N2O3.C2H6/c29-23-9-8-21(25(30)17-23)12-15-32-27(35)31(18-19-4-1-2-5-19)26(34)28(32)13-10-20(11-14-28)22-6-3-7-24(33)16-22;1-2/h3,6-9,16-17,19-20,33H,1-2,4-5,10-15,18H2;1-2H3
InChIKeyHQBASZMJMJCTIA-UHFFFAOYSA-N
MW545.55 g/mol
LogP7.82
Rot. Bonds6

About 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane

3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane (PubChem CID 143518393) has the molecular formula C30H38Cl2N2O3 and a molecular weight of 545.55 g/mol. Its IUPAC name is 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane.

Molecular Properties

Compound Name3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane
PubChem CID143518393
Molecular FormulaC30H38Cl2N2O3
Molecular Weight545.55 g/mol
Exact Mass544.23
IUPAC Name3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane
SMILESCC.O=C1N(CC2CCCC2)C(=O)C2(CCC(c3cccc(O)c3)CC2)N1CCc1ccc(Cl)cc1Cl
InChIInChI=1S/C28H32Cl2N2O3.C2H6/c29-23-9-8-21(25(30)17-23)12-15-32-27(35)31(18-19-4-1-2-5-19)26(34)28(32)13-10-20(11-14-28)22-6-3-7-24(33)16-22;1-2/h3,6-9,16-17,19-20,33H,1-2,4-5,10-15,18H2;1-2H3
InChIKeyHQBASZMJMJCTIA-UHFFFAOYSA-N
XLogP7.82
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.55
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane?
The IUPAC name of 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane (CID 143518393) is 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane.
What is the SMILES notation for 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane?
The canonical SMILES for 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane is CC.O=C1N(CC2CCCC2)C(=O)C2(CCC(c3cccc(O)c3)CC2)N1CCc1ccc(Cl)cc1Cl.
What is the InChIKey of 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane?
The InChIKey is HQBASZMJMJCTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32Cl2N2O3.C2H6/c29-23-9-8-21(25(30)17-23)12-15-32-27(35)31(18-19-4-1-2-5-19)26(34)28(32)13-10-20(11-14-28)22-6-3-7-24(33)16-22;1-2/h3,6-9,16-17,19-20,33H,1-2,4-5,10-15,18H2;1-2H3.
What are the key properties of 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane?
3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane has a molecular weight of 545.55 g/mol, XLogP of 7.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopentylmethyl)-1-[2-(2,4-dichlorophenyl)ethyl]-8-(3-hydroxyphenyl)-1,3-diazaspiro[4.5]decane-2,4-dione;ethane is sourced from PubChem (CID 143518393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).