(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide

C25H26N2O2 — CID 42248101

IUPAC(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)c1
InChIInChI=1S/C25H26N2O2/c1-18-14-19(2)16-21(15-18)26-24(29)22-17-25(22)10-12-27(13-11-25)23(28)9-8-20-6-4-3-5-7-20/h3-7,14-16,22H,10-13,17H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyOBNFAHZKOGTWNU-QFIPXVFZSA-N
MW386.50 g/mol
LogP3.92
Rot. Bonds2

About (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide

(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42248101) has the molecular formula C25H26N2O2 and a molecular weight of 386.50 g/mol. Its IUPAC name is (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42248101
Molecular FormulaC25H26N2O2
Molecular Weight386.50 g/mol
Exact Mass386.20
IUPAC Name(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)c1
InChIInChI=1S/C25H26N2O2/c1-18-14-19(2)16-21(15-18)26-24(29)22-17-25(22)10-12-27(13-11-25)23(28)9-8-20-6-4-3-5-7-20/h3-7,14-16,22H,10-13,17H2,1-2H3,(H,26,29)/t22-/m0/s1
InChIKeyOBNFAHZKOGTWNU-QFIPXVFZSA-N
XLogP3.92
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dimethylphenyl)-2-(3-phenylprop-2-ynoyl)-2,8-diazaspiro[4.5]decane-8-carbothioamide
CID 3565216
N-(3,5-dimethylphenyl)-6-(oxolane-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467627
(2R)-6-(3-phenylprop-2-ynoyl)-N-(thiophen-2-ylmethyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 125170674
N-[2-(cyclohexen-1-yl)ethyl]-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 45200060
(2R)-6-[(E)-2-methylbut-2-enoyl]-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26329891
(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42431804
6-[2-(tert-butylamino)-2-oxoethyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 145310242
3-phenyl-1-[(2R)-2-(4-pyridin-2-ylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]prop-2-yn-1-one
CID 42430237
(1R)-2,2-dichloro-N-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 7961012
3-phenyl-1-[(2R)-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-6-azaspiro[2.5]octan-6-yl]prop-2-yn-1-one
CID 26359616
N-(3,5-dimethylphenyl)-6-[(4-pyrimidin-2-yloxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 45188828
N-(3,5-dimethylphenyl)-6-[(4-hydroxy-2-methoxyphenyl)methyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 126463598

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42248101) is (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)C#Cc2ccccc2)CC3)c1.
What is the InChIKey of (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is OBNFAHZKOGTWNU-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26N2O2/c1-18-14-19(2)16-21(15-18)26-24(29)22-17-25(22)10-12-27(13-11-25)23(28)9-8-20-6-4-3-5-7-20/h3-7,14-16,22H,10-13,17H2,1-2H3,(H,26,29)/t22-/m0/s1.
What are the key properties of (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 386.50 g/mol, XLogP of 3.92, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42248101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).