3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride

C22H31Cl2N5O2 — CID 171325832

IUPAC3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1nc2ccccc2[nH]1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H29N5O2.2ClH/c28-21(9-8-20-25-16-4-1-2-5-17(16)26-20)24-13-19-15-10-14(11-23-12-15)18-6-3-7-22(29)27(18)19;;/h1-2,4-5,14-15,18-19,23H,3,6-13H2,(H,24,28)(H,25,26);2*1H/t14-,15+,18+,19+;;/m1../s1
InChIKeyHAUCFRKOZQCIPV-VDJBJVKQSA-N
MW468.43 g/mol
LogP2.44
Rot. Bonds5

About 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride

3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride (PubChem CID 171325832) has the molecular formula C22H31Cl2N5O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride.

Molecular Properties

Compound Name3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
PubChem CID171325832
Molecular FormulaC22H31Cl2N5O2
Molecular Weight468.43 g/mol
Exact Mass467.19
IUPAC Name3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1nc2ccccc2[nH]1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C22H29N5O2.2ClH/c28-21(9-8-20-25-16-4-1-2-5-17(16)26-20)24-13-19-15-10-14(11-23-12-15)18-6-3-7-22(29)27(18)19;;/h1-2,4-5,14-15,18-19,23H,3,6-13H2,(H,24,28)(H,25,26);2*1H/t14-,15+,18+,19+;;/m1../s1
InChIKeyHAUCFRKOZQCIPV-VDJBJVKQSA-N
XLogP2.44
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride with MolForge

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Related Compounds

3-(3-chloro-1,2-oxazol-5-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;hydrochloride
CID 171713458
3-(1H-benzimidazol-2-yl)-N-[(4-hydroxypyrrolidin-3-yl)methyl]propanamide
CID 120943172
N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]-3-(1,2,4-triazol-4-yl)-1H-1,2,4-triazole-5-carboxamide;hydrochloride
CID 171707604
3-(1H-benzimidazol-2-yl)-N-[1-[(2R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl]piperidin-4-yl]propanamide
CID 134804836
3-(1H-benzimidazol-2-yl)-N-(3-cyclopentylpropyl)propanamide
CID 38335797
3-(1H-benzimidazol-2-yl)-N-[2-(2-methylpiperidin-1-yl)ethyl]propanamide
CID 51081190
2,3-dimethyl-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]imidazo[4,5-b]pyridine-7-carboxamide;dihydrochloride
CID 171324997
N-[3-(1H-benzimidazol-2-yl)propyl]-3-(2,5-dioxopyrrolidin-1-yl)propanamide
CID 29303573
3-(1H-benzimidazol-2-yl)-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)propanamide
CID 71836688
3-(1H-benzimidazol-2-yl)-N-(4-hydroxycyclohexyl)propanamide
CID 43393264
3-(1H-benzimidazol-2-yl)-N-[[(4R)-4-hydroxyazepan-4-yl]methyl]propanamide
CID 95706979
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-hydroxypropyl]propanamide
CID 83031876

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride?
The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride (CID 171325832) is 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride.
What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride?
The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride is Cl.Cl.O=C(CCc1nc2ccccc2[nH]1)NC[C@H]1[C@@H]2CNC[C@@H](C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride?
The InChIKey is HAUCFRKOZQCIPV-VDJBJVKQSA-N. The full InChI is InChI=1S/C22H29N5O2.2ClH/c28-21(9-8-20-25-16-4-1-2-5-17(16)26-20)24-13-19-15-10-14(11-23-12-15)18-6-3-7-22(29)27(18)19;;/h1-2,4-5,14-15,18-19,23H,3,6-13H2,(H,24,28)(H,25,26);2*1H/t14-,15+,18+,19+;;/m1../s1.
What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride?
3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride has a molecular weight of 468.43 g/mol, XLogP of 2.44, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-benzimidazol-2-yl)-N-[[(1R,2S,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide;dihydrochloride is sourced from PubChem (CID 171325832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).