(3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide

C21H34N2O — CID 124856853

IUPAC(3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)N[C@@H]4CCN5CCC[C@H]5C4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C21H34N2O/c1-19-9-15-10-20(2,12-19)14-21(11-15,13-19)18(24)22-16-5-7-23-6-3-4-17(23)8-16/h15-17H,3-14H2,1-2H3,(H,22,24)/t15?,16-,17+,19-,20+,21?/m1/s1
InChIKeyUDAXJCVJNFABGB-ZDAGSOFHSA-N
MW330.52 g/mol
LogP3.73
Rot. Bonds2

About (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide

(3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide (PubChem CID 124856853) has the molecular formula C21H34N2O and a molecular weight of 330.52 g/mol. Its IUPAC name is (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide.

Molecular Properties

Compound Name(3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide
PubChem CID124856853
Molecular FormulaC21H34N2O
Molecular Weight330.52 g/mol
Exact Mass330.27
IUPAC Name(3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide
SMILESC[C@]12CC3CC(C(=O)N[C@@H]4CCN5CCC[C@H]5C4)(C1)C[C@@](C)(C3)C2
InChIInChI=1S/C21H34N2O/c1-19-9-15-10-20(2,12-19)14-21(11-15,13-19)18(24)22-16-5-7-23-6-3-4-17(23)8-16/h15-17H,3-14H2,1-2H3,(H,22,24)/t15?,16-,17+,19-,20+,21?/m1/s1
InChIKeyUDAXJCVJNFABGB-ZDAGSOFHSA-N
XLogP3.73
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.52
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide with MolForge

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Related Compounds

3,5-dimethyl-N-(2-methylpiperidin-4-yl)adamantane-1-carboxamide;hydrochloride
CID 120601324
3,5-dimethyl-N-pyrrolidin-3-yladamantane-1-carboxamide
CID 79997798
cis-(1S,3R)-3-[(3,5-dimethyladamantane-1-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120674802
N-(3-hydroxycyclobutyl)-3,5-dimethyladamantane-1-carboxamide
CID 79998220
(3R,5S)-3,5-dimethyl-N-propan-2-yladamantane-1-carboxamide
CID 92532292
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-pyrrolidin-2-ylacetamide;dihydrochloride
CID 119854358
(2R)-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)piperidine-2-carboxamide;dihydrochloride
CID 119854314
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-sulfanylpropanamide
CID 107033181
(2S)-2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3,3-dimethylbutanamide;dihydrochloride
CID 119854344
1-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-3-cyclopropylthiourea
CID 115583574
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-2-(2-methoxyethylamino)acetamide;dihydrochloride
CID 119854359
(3,5-dimethyl-1-adamantyl)-(2-methylpiperidin-1-yl)methanone
CID 112793031

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide?
The IUPAC name of (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide (CID 124856853) is (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide.
What is the SMILES notation for (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide?
The canonical SMILES for (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide is C[C@]12CC3CC(C(=O)N[C@@H]4CCN5CCC[C@H]5C4)(C1)C[C@@](C)(C3)C2.
What is the InChIKey of (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide?
The InChIKey is UDAXJCVJNFABGB-ZDAGSOFHSA-N. The full InChI is InChI=1S/C21H34N2O/c1-19-9-15-10-20(2,12-19)14-21(11-15,13-19)18(24)22-16-5-7-23-6-3-4-17(23)8-16/h15-17H,3-14H2,1-2H3,(H,22,24)/t15?,16-,17+,19-,20+,21?/m1/s1.
What are the key properties of (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide?
(3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide has a molecular weight of 330.52 g/mol, XLogP of 3.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-N-[(7R,8aS)-1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl]-3,5-dimethyladamantane-1-carboxamide is sourced from PubChem (CID 124856853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).