(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one

C22H33ClN4O — CID 167661946

IUPAC(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCCN1CCC2(CC1)C[C@H](CCN1CCN(c3cccc(Cl)c3)CC1)NC2=O
InChIInChI=1S/C22H33ClN4O/c1-2-25-10-7-22(8-11-25)17-19(24-21(22)28)6-9-26-12-14-27(15-13-26)20-5-3-4-18(23)16-20/h3-5,16,19H,2,6-15,17H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeySBRQHEFIFXFQTL-IBGZPJMESA-N
MW404.99 g/mol
LogP2.84
Rot. Bonds5

About (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one

(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 167661946) has the molecular formula C22H33ClN4O and a molecular weight of 404.99 g/mol. Its IUPAC name is (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one
PubChem CID167661946
Molecular FormulaC22H33ClN4O
Molecular Weight404.99 g/mol
Exact Mass404.23
IUPAC Name(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one
SMILESCCN1CCC2(CC1)C[C@H](CCN1CCN(c3cccc(Cl)c3)CC1)NC2=O
InChIInChI=1S/C22H33ClN4O/c1-2-25-10-7-22(8-11-25)17-19(24-21(22)28)6-9-26-12-14-27(15-13-26)20-5-3-4-18(23)16-20/h3-5,16,19H,2,6-15,17H2,1H3,(H,24,28)/t19-/m0/s1
InChIKeySBRQHEFIFXFQTL-IBGZPJMESA-N
XLogP2.84
TPSA38.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.99
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one (CID 167661946) is (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one is CCN1CCC2(CC1)C[C@H](CCN1CCN(c3cccc(Cl)c3)CC1)NC2=O.
What is the InChIKey of (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is SBRQHEFIFXFQTL-IBGZPJMESA-N. The full InChI is InChI=1S/C22H33ClN4O/c1-2-25-10-7-22(8-11-25)17-19(24-21(22)28)6-9-26-12-14-27(15-13-26)20-5-3-4-18(23)16-20/h3-5,16,19H,2,6-15,17H2,1H3,(H,24,28)/t19-/m0/s1.
What are the key properties of (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one?
(3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 404.99 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[2-[4-(3-chlorophenyl)piperazin-1-yl]ethyl]-8-ethyl-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 167661946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).