ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate

C29H36Cl2N4O3 — CID 10370548

IUPACethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H36Cl2N4O3/c1-2-38-27(37)34-18-12-28(20-34,22-9-10-24(30)25(31)19-22)11-6-15-33-16-13-29(14-17-33)26(36)32-21-35(29)23-7-4-3-5-8-23/h3-5,7-10,19H,2,6,11-18,20-21H2,1H3,(H,32,36)
InChIKeyJBJOJHKESFNZOL-UHFFFAOYSA-N
MW559.54 g/mol
LogP5.30
Rot. Bonds7

About ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate

ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate (PubChem CID 10370548) has the molecular formula C29H36Cl2N4O3 and a molecular weight of 559.54 g/mol. Its IUPAC name is ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate
PubChem CID10370548
Molecular FormulaC29H36Cl2N4O3
Molecular Weight559.54 g/mol
Exact Mass558.22
IUPAC Nameethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C29H36Cl2N4O3/c1-2-38-27(37)34-18-12-28(20-34,22-9-10-24(30)25(31)19-22)11-6-15-33-16-13-29(14-17-33)26(36)32-21-35(29)23-7-4-3-5-8-23/h3-5,7-10,19H,2,6,11-18,20-21H2,1H3,(H,32,36)
InChIKeyJBJOJHKESFNZOL-UHFFFAOYSA-N
XLogP5.30
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate (CID 10370548) is ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate is CCOC(=O)N1CCC(CCCN2CCC3(CC2)C(=O)NCN3c2ccccc2)(c2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate?
The InChIKey is JBJOJHKESFNZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N4O3/c1-2-38-27(37)34-18-12-28(20-34,22-9-10-24(30)25(31)19-22)11-6-15-33-16-13-29(14-17-33)26(36)32-21-35(29)23-7-4-3-5-8-23/h3-5,7-10,19H,2,6,11-18,20-21H2,1H3,(H,32,36).
What are the key properties of ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate?
ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate has a molecular weight of 559.54 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,4-dichlorophenyl)-3-[3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-8-yl)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 10370548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).