(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C22H27N5O2S — CID 171388169

IUPAC(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)NCc2cccs2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C22H27N5O2S/c1-14-23-8-7-19(25-14)26-12-15-10-16(13-26)21(27-18(15)5-2-6-20(27)28)22(29)24-11-17-4-3-9-30-17/h3-4,7-9,15-16,18,21H,2,5-6,10-13H2,1H3,(H,24,29)/t15-,16+,18+,21-/m1/s1
InChIKeyZFNRFFMOCPEJDW-JIYIMXKPSA-N
MW425.56 g/mol
LogP2.37
Rot. Bonds4

About (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171388169) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171388169
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESCc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)NCc2cccs2)N2C(=O)CCC[C@@H]32)n1
InChIInChI=1S/C22H27N5O2S/c1-14-23-8-7-19(25-14)26-12-15-10-16(13-26)21(27-18(15)5-2-6-20(27)28)22(29)24-11-17-4-3-9-30-17/h3-4,7-9,15-16,18,21H,2,5-6,10-13H2,1H3,(H,24,29)/t15-,16+,18+,21-/m1/s1
InChIKeyZFNRFFMOCPEJDW-JIYIMXKPSA-N
XLogP2.37
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

(1S,2S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171991815
(1R,2S,8R,9S)-8-(1,3-dihydroisoindole-2-carbonyl)-11-(2-methylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 171386003
(1R,2S,8R,9S)-11-(6-methylpyrazin-2-yl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386931
(1S,2S,8R,9R)-N-(cyclohexen-1-ylmethyl)-6-oxo-11-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992004
(1S,8R,9R)-11-(5-methyl-1,2,4-oxadiazol-3-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide
CID 171992191
(1R,2S,8R,9S)-N-(2-methoxyethyl)-6-oxo-11-(3-phenylpropyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388147
(1R,2S,8R,9S)-N-[2-(furan-2-yl)ethyl]-11-(2-hydroxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171386993
(2R,3S)-3-(thiophen-2-ylmethylcarbamoyl)bicyclo[2.2.2]octane-2-carboxylic acid
CID 40635846
(2S,3aR,7aS)-1-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 125149463
2-methyl-1-[(2-methylpyrimidin-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine
CID 119131200
1-(6-ethyl-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 3227325
2-[[1-(2,6-dimethylpyrimidin-4-yl)azetidin-3-yl]-methylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 171704511

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171388169) is (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is Cc1nccc(N2C[C@H]3C[C@@H](C2)[C@H](C(=O)NCc2cccs2)N2C(=O)CCC[C@@H]32)n1.
What is the InChIKey of (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is ZFNRFFMOCPEJDW-JIYIMXKPSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-14-23-8-7-19(25-14)26-12-15-10-16(13-26)21(27-18(15)5-2-6-20(27)28)22(29)24-11-17-4-3-9-30-17/h3-4,7-9,15-16,18,21H,2,5-6,10-13H2,1H3,(H,24,29)/t15-,16+,18+,21-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 425.56 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171388169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).