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

C29H36Cl2N4O4 — CID 58728361

IUPAC8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-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)CC2)CC3)c1
InChIInChI=1S/C29H36Cl2N4O4/c1-21(36)34-14-10-29(11-15-34,22-6-7-25(30)26(31)18-22)39-17-16-33-12-8-28(9-13-33)27(37)32-20-35(28)23-4-3-5-24(19-23)38-2/h3-7,18-19H,8-17,20H2,1-2H3,(H,32,37)
InChIKeyYUUBQMYOGVWODK-UHFFFAOYSA-N
MW575.54 g/mol
LogP4.28
Rot. Bonds7

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

8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (PubChem CID 58728361) has the molecular formula C29H36Cl2N4O4 and a molecular weight of 575.54 g/mol. Its IUPAC name is 8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.

Molecular Properties

Compound Name8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one
PubChem CID58728361
Molecular FormulaC29H36Cl2N4O4
Molecular Weight575.54 g/mol
Exact Mass574.21
IUPAC Name8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-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)CC2)CC3)c1
InChIInChI=1S/C29H36Cl2N4O4/c1-21(36)34-14-10-29(11-15-34,22-6-7-25(30)26(31)18-22)39-17-16-33-12-8-28(9-13-33)27(37)32-20-35(28)23-4-3-5-24(19-23)38-2/h3-7,18-19H,8-17,20H2,1-2H3,(H,32,37)
InChIKeyYUUBQMYOGVWODK-UHFFFAOYSA-N
XLogP4.28
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.54
LogP ≤ 54.28
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-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The IUPAC name of 8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one (CID 58728361) is 8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one.
What is the SMILES notation for 8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The canonical SMILES for 8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-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)CC2)CC3)c1.
What is the InChIKey of 8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
The InChIKey is YUUBQMYOGVWODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36Cl2N4O4/c1-21(36)34-14-10-29(11-15-34,22-6-7-25(30)26(31)18-22)39-17-16-33-12-8-28(9-13-33)27(37)32-20-35(28)23-4-3-5-24(19-23)38-2/h3-7,18-19H,8-17,20H2,1-2H3,(H,32,37).
What are the key properties of 8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one?
8-[2-[1-acetyl-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one has a molecular weight of 575.54 g/mol, XLogP of 4.28, 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-4-(3,4-dichlorophenyl)piperidin-4-yl]oxyethyl]-1-(3-methoxyphenyl)-1,3,8-triazaspiro[4.5]decan-4-one is sourced from PubChem (CID 58728361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).