(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride

C21H29Cl2N5O2 — CID 171329703

IUPAC(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1cn2ccccc2n1)[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H27N5O2.2ClH/c27-19-6-3-4-17-14-10-15(12-22-11-14)20(26(17)19)21(28)23-8-7-16-13-25-9-2-1-5-18(25)24-16;;/h1-2,5,9,13-15,17,20,22H,3-4,6-8,10-12H2,(H,23,28);2*1H/t14-,15+,17+,20-;;/m1../s1
InChIKeySUBTXPWFPJXQGW-IPBHUAMUSA-N
MW454.40 g/mol
LogP1.83
Rot. Bonds4

About (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride

(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride (PubChem CID 171329703) has the molecular formula C21H29Cl2N5O2 and a molecular weight of 454.40 g/mol. Its IUPAC name is (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride
PubChem CID171329703
Molecular FormulaC21H29Cl2N5O2
Molecular Weight454.40 g/mol
Exact Mass453.17
IUPAC Name(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1cn2ccccc2n1)[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C21H27N5O2.2ClH/c27-19-6-3-4-17-14-10-15(12-22-11-14)20(26(17)19)21(28)23-8-7-16-13-25-9-2-1-5-18(25)24-16;;/h1-2,5,9,13-15,17,20,22H,3-4,6-8,10-12H2,(H,23,28);2*1H/t14-,15+,17+,20-;;/m1../s1
InChIKeySUBTXPWFPJXQGW-IPBHUAMUSA-N
XLogP1.83
TPSA78.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.40
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride with MolForge

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Related Compounds

(1R,2S,8R,9S)-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
CID 171708045
(1R,2S,8R,9S)-6-oxo-N-[3-(2H-tetrazol-5-yl)propyl]-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;hydrochloride
CID 171708238
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 122567936
(2R)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125444630
N-(2-imidazo[1,2-a]pyridin-2-ylethyl)morpholine-2-carboxamide;dihydrochloride
CID 119840691
trans-methyl (1S,2S)-2-(2-imidazo[1,2-a]pyridin-2-ylethylcarbamoyl)cyclopentane-1-carboxylate
CID 97340572
cis-(1S,2R)-2-(4-fluorophenyl)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)cyclopropane-1-carboxamide
CID 31008529
(3S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-oxo-1-phenylpyrrolidine-3-carboxamide
CID 25279424
N-[(2R)-1-(2-imidazo[1,2-a]pyridin-2-ylethylamino)-3-methyl-1-oxobutan-2-yl]cyclohexanecarboxamide
CID 31008557
(9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6,7,8,9-tetrahydro-5H-tetrazolo[1,5-a]azepine-9-carboxamide
CID 125160032
1-cyclohexyl-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)thiourea
CID 71899681
5-(2-imidazo[1,2-a]pyridin-2-ylethylcarbamoyl)-1-methylpiperidine-2-carboxylic acid
CID 167894308

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride?
The IUPAC name of (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride (CID 171329703) is (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride.
What is the SMILES notation for (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride?
The canonical SMILES for (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCc1cn2ccccc2n1)[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride?
The InChIKey is SUBTXPWFPJXQGW-IPBHUAMUSA-N. The full InChI is InChI=1S/C21H27N5O2.2ClH/c27-19-6-3-4-17-14-10-15(12-22-11-14)20(26(17)19)21(28)23-8-7-16-13-25-9-2-1-5-18(25)24-16;;/h1-2,5,9,13-15,17,20,22H,3-4,6-8,10-12H2,(H,23,28);2*1H/t14-,15+,17+,20-;;/m1../s1.
What are the key properties of (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride?
(1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride has a molecular weight of 454.40 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8R,9S)-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-8-carboxamide;dihydrochloride is sourced from PubChem (CID 171329703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).