4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride

C23H27Cl2N5O3 — CID 172912923

IUPAC4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride
SMILESCNC(=O)c1ccc(OC)c(-n2ccnc2-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)c1.Cl.Cl
InChIInChI=1S/C23H25N5O3.2ClH/c1-24-22(29)15-3-6-20(31-2)19(10-15)27-8-7-26-21(27)17-4-5-18-16-9-14(11-25-12-16)13-28(18)23(17)30;;/h3-8,10,14,16,25H,9,11-13H2,1-2H3,(H,24,29);2*1H/t14-,16+;;/m0../s1
InChIKeyDEZIXJJFEVUZLI-HSAGCVDLSA-N
MW492.41 g/mol
LogP2.62
Rot. Bonds4

About 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride

4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride (PubChem CID 172912923) has the molecular formula C23H27Cl2N5O3 and a molecular weight of 492.41 g/mol. Its IUPAC name is 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride
PubChem CID172912923
Molecular FormulaC23H27Cl2N5O3
Molecular Weight492.41 g/mol
Exact Mass491.15
IUPAC Name4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride
SMILESCNC(=O)c1ccc(OC)c(-n2ccnc2-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)c1.Cl.Cl
InChIInChI=1S/C23H25N5O3.2ClH/c1-24-22(29)15-3-6-20(31-2)19(10-15)27-8-7-26-21(27)17-4-5-18-16-9-14(11-25-12-16)13-28(18)23(17)30;;/h3-8,10,14,16,25H,9,11-13H2,1-2H3,(H,24,29);2*1H/t14-,16+;;/m0../s1
InChIKeyDEZIXJJFEVUZLI-HSAGCVDLSA-N
XLogP2.62
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride with MolForge

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Related Compounds

(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755
N-cyclopropyl-4-methoxy-3-[2-(5-methyl-1H-imidazol-4-yl)imidazol-1-yl]benzamide
CID 70726568
4-tert-butyl-N-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]benzamide
CID 11884471
4-(hydroxymethyl)-5-(2-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 68572913
(1R,9S)-N-(4-methoxycyclohexyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663939
(1R,9S)-6-oxo-N-(3-phenylmethoxycyclobutyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670476
methyl 4-methoxy-3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)imidazol-1-yl]benzoate
CID 70781917
(1R,9S)-6-oxo-N-(2-pyridin-2-ylsulfanylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172663336
(1R,9S)-4-[2-methoxy-5-(trifluoromethyl)phenyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171709332
(1R,9S)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172912455
(1R,9S)-N-[[3-(3-methoxyphenyl)-1,2-oxazol-5-yl]methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172670481
(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 171325981

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride?
The IUPAC name of 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride (CID 172912923) is 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride.
What is the SMILES notation for 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride?
The canonical SMILES for 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride is CNC(=O)c1ccc(OC)c(-n2ccnc2-c2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)c1.Cl.Cl.
What is the InChIKey of 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride?
The InChIKey is DEZIXJJFEVUZLI-HSAGCVDLSA-N. The full InChI is InChI=1S/C23H25N5O3.2ClH/c1-24-22(29)15-3-6-20(31-2)19(10-15)27-8-7-26-21(27)17-4-5-18-16-9-14(11-25-12-16)13-28(18)23(17)30;;/h3-8,10,14,16,25H,9,11-13H2,1-2H3,(H,24,29);2*1H/t14-,16+;;/m0../s1.
What are the key properties of 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride?
4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride has a molecular weight of 492.41 g/mol, XLogP of 2.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N-methyl-3-[2-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]imidazol-1-yl]benzamide;dihydrochloride is sourced from PubChem (CID 172912923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).