(1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

C18H29N5O2 — CID 133117790

IUPAC(1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCc1nccn1CCC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)N(C)C)C2
InChIInChI=1S/C18H29N5O2/c1-4-16-19-8-10-21(16)9-7-17(24)23-12-14-5-6-15(23)13-22(11-14)18(25)20(2)3/h8,10,14-15H,4-7,9,11-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyBLJKCJXCVYHTAB-CABCVRRESA-N
MW347.46 g/mol
LogP1.44
Rot. Bonds4

About (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide

(1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (PubChem CID 133117790) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
PubChem CID133117790
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name(1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide
SMILESCCc1nccn1CCC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)N(C)C)C2
InChIInChI=1S/C18H29N5O2/c1-4-16-19-8-10-21(16)9-7-17(24)23-12-14-5-6-15(23)13-22(11-14)18(25)20(2)3/h8,10,14-15H,4-7,9,11-13H2,1-3H3/t14-,15+/m1/s1
InChIKeyBLJKCJXCVYHTAB-CABCVRRESA-N
XLogP1.44
TPSA61.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

US10030012, Example 11
CID 78318801
1-[4-(Dimethylamino)-1-piperidinyl]-3-(1-methyl-1H-imidazol-2-yl)-1-propanone
CID 71738795
1-(Azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 53554684
1-(Azepan-1-yl)-2-[4-[(1-ethylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 53557751
1-[4-[[3-Methyl-4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methyl]piperidin-1-yl]ethanone
CID 56802163
4-(cyclopropylmethyl)-3-isopropyl-1-[(1-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-5-one
CID 56865566
4-(cyclopropylmethyl)-3-isopropyl-1-[(1-isopropyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-5-one
CID 56867908
4-(cyclopropylmethyl)-1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-isopropyl-1,4-diazepan-5-one
CID 56873299
1-[2-(dimethylamino)ethyl]-4-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-pyrrolidinone
CID 70777043
2-[Cyclopropyl(methyl)amino]-1-[3-(2-propan-2-ylimidazol-1-yl)piperidin-1-yl]ethanone
CID 72141972
1-(cyclopropylcarbonyl)-N-methyl-N-[3-(1-methyl-1H-imidazol-2-yl)propyl]-4-piperidinecarboxamide
CID 72893576
1-[3-[3-[(2-Methylimidazol-1-yl)methyl]piperidine-1-carbonyl]azetidin-1-yl]ethanone
CID 110246353

Frequently Asked Questions

What is the IUPAC name of (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The IUPAC name of (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide (CID 133117790) is (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide.
What is the SMILES notation for (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The canonical SMILES for (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is CCc1nccn1CCC(=O)N1C[C@@H]2CC[C@H]1CN(C(=O)N(C)C)C2.
What is the InChIKey of (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
The InChIKey is BLJKCJXCVYHTAB-CABCVRRESA-N. The full InChI is InChI=1S/C18H29N5O2/c1-4-16-19-8-10-21(16)9-7-17(24)23-12-14-5-6-15(23)13-22(11-14)18(25)20(2)3/h8,10,14-15H,4-7,9,11-13H2,1-3H3/t14-,15+/m1/s1.
What are the key properties of (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide?
(1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide has a molecular weight of 347.46 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5S)-6-[3-(2-ethylimidazol-1-yl)propanoyl]-N,N-dimethyl-3,6-diazabicyclo[3.2.2]nonane-3-carboxamide is sourced from PubChem (CID 133117790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).