(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide

C22H30Cl2N4O3 — CID 44612134

IUPAC(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H30Cl2N4O3/c1-15-20(30)27(9-2-8-26-10-7-22(5-6-22)19(29)14-26)11-12-28(15)21(31)25-16-3-4-17(23)18(24)13-16/h3-4,13,15,19,29H,2,5-12,14H2,1H3,(H,25,31)/t15-,19+/m0/s1
InChIKeySOODBSBUHMTTPZ-HNAYVOBHSA-N
MW469.41 g/mol
LogP3.29
Rot. Bonds5

About (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide

(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide (PubChem CID 44612134) has the molecular formula C22H30Cl2N4O3 and a molecular weight of 469.41 g/mol. Its IUPAC name is (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
PubChem CID44612134
Molecular FormulaC22H30Cl2N4O3
Molecular Weight469.41 g/mol
Exact Mass468.17
IUPAC Name(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C22H30Cl2N4O3/c1-15-20(30)27(9-2-8-26-10-7-22(5-6-22)19(29)14-26)11-12-28(15)21(31)25-16-3-4-17(23)18(24)13-16/h3-4,13,15,19,29H,2,5-12,14H2,1H3,(H,25,31)/t15-,19+/m0/s1
InChIKeySOODBSBUHMTTPZ-HNAYVOBHSA-N
XLogP3.29
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.41
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The IUPAC name of (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide (CID 44612134) is (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide.
What is the SMILES notation for (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The canonical SMILES for (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide is C[C@H]1C(=O)N(CCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide?
The InChIKey is SOODBSBUHMTTPZ-HNAYVOBHSA-N. The full InChI is InChI=1S/C22H30Cl2N4O3/c1-15-20(30)27(9-2-8-26-10-7-22(5-6-22)19(29)14-26)11-12-28(15)21(31)25-16-3-4-17(23)18(24)13-16/h3-4,13,15,19,29H,2,5-12,14H2,1H3,(H,25,31)/t15-,19+/m0/s1.
What are the key properties of (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide?
(2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide has a molecular weight of 469.41 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3,4-dichlorophenyl)-4-[3-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]propyl]-2-methyl-3-oxopiperazine-1-carboxamide is sourced from PubChem (CID 44612134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).