(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C21H29N3O2 — CID 72838940

IUPAC(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Nc1cc(C)ccc1C)C2
InChIInChI=1S/C21H29N3O2/c1-14(2)9-10-24-18-8-7-17(20(24)25)12-23(13-18)21(26)22-19-11-15(3)5-6-16(19)4/h5-6,9,11,17-18H,7-8,10,12-13H2,1-4H3,(H,22,26)/t17-,18+/m0/s1
InChIKeyIQFSXJKVWAYHRF-ZWKOTPCHSA-N
MW355.48 g/mol
LogP3.72
Rot. Bonds3

About (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 72838940) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID72838940
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Nc1cc(C)ccc1C)C2
InChIInChI=1S/C21H29N3O2/c1-14(2)9-10-24-18-8-7-17(20(24)25)12-23(13-18)21(26)22-19-11-15(3)5-6-16(19)4/h5-6,9,11,17-18H,7-8,10,12-13H2,1-4H3,(H,22,26)/t17-,18+/m0/s1
InChIKeyIQFSXJKVWAYHRF-ZWKOTPCHSA-N
XLogP3.72
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,5R)-3-[2-(methylamino)pyridine-4-carbonyl]-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70721445
(1R,5S)-N-(4-methylphenyl)-7-oxo-6-propyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 133127368
(1S,5R)-N-(4-chloro-2-methylphenyl)-6-(cyclopropylmethyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70722894
(1R,5S)-6-(3-methylbut-2-enyl)-3-[3-(2-methyl-6-oxo-1-pyridinyl)propanoyl]-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133115801
(1S,5R)-6-(3-methylbut-2-enyl)-3-(2-methylsulfanylbenzoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 70748129
N-(2,5-dimethylphenyl)-3-(hydroxymethyl)piperidine-1-carboxamide
CID 84528566
1-(4-fluorophenyl)-4-[(1S,5R)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonan-3-yl]butane-1,4-dione
CID 72874367
(4aS,8aR)-N-(2,5-dimethylphenyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 51943981
(1S,5R)-N-(4-methylphenyl)-7-oxo-6-(1,3-thiazol-4-ylmethyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
CID 70781689
(1S,5R)-3-(3,5-dimethyl-1-benzofuran-2-carbonyl)-6-(2-methoxyethyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 74250417
9-cyclopropyl-N-(2,5-dimethylphenyl)-10-oxo-1,9-diazaspiro[4.5]decane-1-carboxamide
CID 162629050
(3S)-N-(2,5-dimethylphenyl)-3-(morpholine-4-carbonyl)piperidine-1-carboxamide
CID 95298396

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 72838940) is (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CC(C)=CCN1C(=O)[C@H]2CC[C@@H]1CN(C(=O)Nc1cc(C)ccc1C)C2.
What is the InChIKey of (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is IQFSXJKVWAYHRF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-14(2)9-10-24-18-8-7-17(20(24)25)12-23(13-18)21(26)22-19-11-15(3)5-6-16(19)4/h5-6,9,11,17-18H,7-8,10,12-13H2,1-4H3,(H,22,26)/t17-,18+/m0/s1.
What are the key properties of (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-N-(2,5-dimethylphenyl)-6-(3-methylbut-2-enyl)-7-oxo-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 72838940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).