(1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

C23H29N5O2S — CID 171389190

IUPAC(1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCCc1cccnc1)[C@H]1[C@H]2C[C@H](CN(Cc3cncs3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H29N5O2S/c29-21-5-1-4-20-17-9-18(13-27(12-17)14-19-11-25-15-31-19)22(28(20)21)23(30)26-8-6-16-3-2-7-24-10-16/h2-3,7,10-11,15,17-18,20,22H,1,4-6,8-9,12-14H2,(H,26,30)/t17-,18+,20+,22-/m1/s1
InChIKeyZOKCUKJXRIRSOP-YSNWRPKNSA-N
MW439.59 g/mol
LogP2.10
Rot. Bonds6

About (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide

(1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (PubChem CID 171389190) has the molecular formula C23H29N5O2S and a molecular weight of 439.59 g/mol. Its IUPAC name is (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.

Molecular Properties

Compound Name(1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
PubChem CID171389190
Molecular FormulaC23H29N5O2S
Molecular Weight439.59 g/mol
Exact Mass439.20
IUPAC Name(1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
SMILESO=C(NCCc1cccnc1)[C@H]1[C@H]2C[C@H](CN(Cc3cncs3)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H29N5O2S/c29-21-5-1-4-20-17-9-18(13-27(12-17)14-19-11-25-15-31-19)22(28(20)21)23(30)26-8-6-16-3-2-7-24-10-16/h2-3,7,10-11,15,17-18,20,22H,1,4-6,8-9,12-14H2,(H,26,30)/t17-,18+,20+,22-/m1/s1
InChIKeyZOKCUKJXRIRSOP-YSNWRPKNSA-N
XLogP2.10
TPSA78.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.59
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide with MolForge

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Related Compounds

(1S,2S,8R,9R)-6-oxo-11-(pyridin-4-ylmethyl)-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992305
(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
(1R,2S,8R,9S)-11-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171389648
(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)-6-oxo-11-(1,2-thiazol-4-ylmethyl)-N-[3-(triazol-1-yl)propyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171911656
(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
(1R,2S,8R,9S)-N,N-dimethyl-6-oxo-11-[(3-pyridin-3-yl-1,2,4-oxadiazol-5-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388521
1-cycloheptyl-6-oxo-N-(2-pyridin-3-ylethyl)piperidine-3-carboxamide
CID 72877964
(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)-11-(2-methylpyrimidin-4-yl)-6-oxo-N-(thiophen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171388169
2-amino-N-(2-pyridin-3-ylethyl)cyclohexane-1-carboxamide
CID 64822976
(1S,2S,8R,9R)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-11-[(5-methyl-1,2-oxazol-3-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide
CID 171992328

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The IUPAC name of (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide (CID 171389190) is (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide.
What is the SMILES notation for (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The canonical SMILES for (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is O=C(NCCc1cccnc1)[C@H]1[C@H]2C[C@H](CN(Cc3cncs3)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
The InChIKey is ZOKCUKJXRIRSOP-YSNWRPKNSA-N. The full InChI is InChI=1S/C23H29N5O2S/c29-21-5-1-4-20-17-9-18(13-27(12-17)14-19-11-25-15-31-19)22(28(20)21)23(30)26-8-6-16-3-2-7-24-10-16/h2-3,7,10-11,15,17-18,20,22H,1,4-6,8-9,12-14H2,(H,26,30)/t17-,18+,20+,22-/m1/s1.
What are the key properties of (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide?
(1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide has a molecular weight of 439.59 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-6-oxo-N-(2-pyridin-3-ylethyl)-11-(1,3-thiazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide is sourced from PubChem (CID 171389190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).