8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

C28H34Cl2N4O4 — CID 10415418

IUPAC8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(C)=O)C2)CC3)c1
InChIInChI=1S/C28H34Cl2N4O4/c1-20(35)33-13-10-28(18-33,21-6-7-24(29)25(30)16-21)38-15-14-32-11-8-27(9-12-32)26(36)31-19-34(27)22-4-3-5-23(17-22)37-2/h3-7,16-17H,8-15,18-19H2,1-2H3,(H,31,36)
InChIKeySBUICUBXZZDNFD-UHFFFAOYSA-N
MW561.51 g/mol
LogP3.89
Rot. Bonds7

About 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one

8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 10415418) has the molecular formula C28H34Cl2N4O4 and a molecular weight of 561.51 g/mol. Its IUPAC name is 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID10415418
Molecular FormulaC28H34Cl2N4O4
Molecular Weight561.51 g/mol
Exact Mass560.20
IUPAC Name8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
SMILESCOc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(C)=O)C2)CC3)c1
InChIInChI=1S/C28H34Cl2N4O4/c1-20(35)33-13-10-28(18-33,21-6-7-24(29)25(30)16-21)38-15-14-32-11-8-27(9-12-32)26(36)31-19-34(27)22-4-3-5-23(17-22)37-2/h3-7,16-17H,8-15,18-19H2,1-2H3,(H,31,36)
InChIKeySBUICUBXZZDNFD-UHFFFAOYSA-N
XLogP3.89
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.51
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 10415418) is 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is COc1cccc(N2CNC(=O)C23CCN(CCOC2(c4ccc(Cl)c(Cl)c4)CCN(C(C)=O)C2)CC3)c1.
What is the InChIKey of 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is SBUICUBXZZDNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34Cl2N4O4/c1-20(35)33-13-10-28(18-33,21-6-7-24(29)25(30)16-21)38-15-14-32-11-8-27(9-12-32)26(36)31-19-34(27)22-4-3-5-23(17-22)37-2/h3-7,16-17H,8-15,18-19H2,1-2H3,(H,31,36).
What are the key properties of 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 561.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[1-acetyl-3-(3,4-dichlorophenyl)pyrrolidin-3-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 10415418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).