(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide

C21H26N4O2 — CID 42431804

IUPAC(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)Cn2ccnc2)CC3)c1
InChIInChI=1S/C21H26N4O2/c1-15-9-16(2)11-17(10-15)23-20(27)18-12-21(18)3-6-25(7-4-21)19(26)13-24-8-5-22-14-24/h5,8-11,14,18H,3-4,6-7,12-13H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyRUZSBPQIJWRKOR-SFHVURJKSA-N
MW366.47 g/mol
LogP2.77
Rot. Bonds4

About (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide

(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide (PubChem CID 42431804) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide.

Molecular Properties

Compound Name(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
PubChem CID42431804
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
SMILESCc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)Cn2ccnc2)CC3)c1
InChIInChI=1S/C21H26N4O2/c1-15-9-16(2)11-17(10-15)23-20(27)18-12-21(18)3-6-25(7-4-21)19(26)13-24-8-5-22-14-24/h5,8-11,14,18H,3-4,6-7,12-13H2,1-2H3,(H,23,27)/t18-/m0/s1
InChIKeyRUZSBPQIJWRKOR-SFHVURJKSA-N
XLogP2.77
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[2-(tert-butylamino)-2-oxoethyl]-N-(3,5-dimethylphenyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 145310242
N-(3,5-dimethylphenyl)-6-(oxolane-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 126467627
(2R)-N-(3,5-dimethylphenyl)-6-(3-phenylprop-2-ynoyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42248101
1-[(3R,4S)-3-hydroxy-3-methyl-4-(methylamino)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-2-imidazol-1-ylethanone
CID 110124931
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
2-imidazol-1-yl-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110854224
(2R)-N-(4-pyrazol-1-ylphenyl)-6-(2-pyridin-4-ylsulfanylacetyl)-6-azaspiro[2.5]octane-2-carboxamide
CID 42359216
N-(2-imidazol-1-ylethyl)-6-[2-(4-phenylphenyl)acetyl]-6-azaspiro[2.5]octane-2-carboxamide
CID 118754104
(2S)-2-(pyrimidin-5-ylcarbamoyl)-6-azaspiro[2.5]octane-6-carboxylic acid
CID 172732798
1-(4-ethylpiperazin-1-yl)-2-imidazol-1-ylethanone
CID 110849987
(1R)-2,2-dichloro-N-(3,5-dimethylphenyl)cyclopropane-1-carboxamide
CID 7961012

Frequently Asked Questions

What is the IUPAC name of (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide?
The IUPAC name of (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide (CID 42431804) is (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide.
What is the SMILES notation for (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide?
The canonical SMILES for (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide is Cc1cc(C)cc(NC(=O)[C@@H]2CC23CCN(C(=O)Cn2ccnc2)CC3)c1.
What is the InChIKey of (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide?
The InChIKey is RUZSBPQIJWRKOR-SFHVURJKSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-15-9-16(2)11-17(10-15)23-20(27)18-12-21(18)3-6-25(7-4-21)19(26)13-24-8-5-22-14-24/h5,8-11,14,18H,3-4,6-7,12-13H2,1-2H3,(H,23,27)/t18-/m0/s1.
What are the key properties of (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide?
(2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide has a molecular weight of 366.47 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-(3,5-dimethylphenyl)-6-(2-imidazol-1-ylacetyl)-6-azaspiro[2.5]octane-2-carboxamide is sourced from PubChem (CID 42431804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).