(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide

C28H37N5O3 — CID 59149888

IUPAC(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cccc(-c2ccncc2)c1
InChIInChI=1S/C28H37N5O3/c1-21-26(35)32(15-3-2-14-31-16-11-28(9-10-28)25(34)20-31)17-18-33(21)27(36)30-24-6-4-5-23(19-24)22-7-12-29-13-8-22/h4-8,12-13,19,21,25,34H,2-3,9-11,14-18,20H2,1H3,(H,30,36)/t21-,25+/m0/s1
InChIKeyHECGWOPBJFMHEX-SQJMNOBHSA-N
MW491.64 g/mol
LogP3.44
Rot. Bonds7

About (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide

(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide (PubChem CID 59149888) has the molecular formula C28H37N5O3 and a molecular weight of 491.64 g/mol. Its IUPAC name is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide
PubChem CID59149888
Molecular FormulaC28H37N5O3
Molecular Weight491.64 g/mol
Exact Mass491.29
IUPAC Name(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide
SMILESC[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cccc(-c2ccncc2)c1
InChIInChI=1S/C28H37N5O3/c1-21-26(35)32(15-3-2-14-31-16-11-28(9-10-28)25(34)20-31)17-18-33(21)27(36)30-24-6-4-5-23(19-24)22-7-12-29-13-8-22/h4-8,12-13,19,21,25,34H,2-3,9-11,14-18,20H2,1H3,(H,30,36)/t21-,25+/m0/s1
InChIKeyHECGWOPBJFMHEX-SQJMNOBHSA-N
XLogP3.44
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.64
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide?
The IUPAC name of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide (CID 59149888) is (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide?
The canonical SMILES for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide is C[C@H]1C(=O)N(CCCCN2CCC3(CC3)[C@H](O)C2)CCN1C(=O)Nc1cccc(-c2ccncc2)c1.
What is the InChIKey of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide?
The InChIKey is HECGWOPBJFMHEX-SQJMNOBHSA-N. The full InChI is InChI=1S/C28H37N5O3/c1-21-26(35)32(15-3-2-14-31-16-11-28(9-10-28)25(34)20-31)17-18-33(21)27(36)30-24-6-4-5-23(19-24)22-7-12-29-13-8-22/h4-8,12-13,19,21,25,34H,2-3,9-11,14-18,20H2,1H3,(H,30,36)/t21-,25+/m0/s1.
What are the key properties of (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide?
(2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide has a molecular weight of 491.64 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[4-[(8S)-8-hydroxy-6-azaspiro[2.5]octan-6-yl]butyl]-2-methyl-3-oxo-N-(3-pyridin-4-ylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 59149888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).