(1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C22H30Cl2N4O2 — CID 172911757

IUPAC(1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=c1c(-c2nccn2C2C[C@H]3CC(O)C[C@H]3C2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C22H28N4O2.2ClH/c27-18-8-14-6-17(7-15(14)9-18)25-4-3-24-21(25)19-1-2-20-16-5-13(10-23-11-16)12-26(20)22(19)28;;/h1-4,13-18,23,27H,5-12H2;2*1H/t13-,14-,15+,16+,17?,18?;;/m0../s1
InChIKeyFUENQSVKLUCLKP-DGYAOJGRSA-N
MW453.41 g/mol
LogP2.98
Rot. Bonds2

About (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172911757) has the molecular formula C22H30Cl2N4O2 and a molecular weight of 453.41 g/mol. Its IUPAC name is (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
PubChem CID172911757
Molecular FormulaC22H30Cl2N4O2
Molecular Weight453.41 g/mol
Exact Mass452.17
IUPAC Name(1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=c1c(-c2nccn2C2C[C@H]3CC(O)C[C@H]3C2)ccc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C22H28N4O2.2ClH/c27-18-8-14-6-17(7-15(14)9-18)25-4-3-24-21(25)19-1-2-20-16-5-13(10-23-11-16)12-26(20)22(19)28;;/h1-4,13-18,23,27H,5-12H2;2*1H/t13-,14-,15+,16+,17?,18?;;/m0../s1
InChIKeyFUENQSVKLUCLKP-DGYAOJGRSA-N
XLogP2.98
TPSA72.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride with MolForge

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Related Compounds

(1R,9S)-5-[1-[(5-methylpyrazin-2-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175645956
(1R,9S)-5-[1-[(3-chloro-2-fluorophenyl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661418
(1R,9S)-5-[1-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172670317
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
(1R,9S)-5-[1-[2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172662433
(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755
(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,9R)-5-(1-methylimidazol-2-yl)-11-(1-methylimidazol-4-yl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172674432
(1R,9S)-N-(2-methoxyethyl)-6-oxo-N-(1,3-thiazol-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172910930
(1R,9S)-5-[(1R,5S)-8-(dimethylamino)-3-azabicyclo[3.2.1]octane-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172910490
(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
CID 172671683
(1R,9S)-5-[[(1S,5R)-8-methoxy-3-azabicyclo[3.2.1]octan-3-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
CID 172897137

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The IUPAC name of (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172911757) is (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.
What is the SMILES notation for (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The canonical SMILES for (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is Cl.Cl.O=c1c(-c2nccn2C2C[C@H]3CC(O)C[C@H]3C2)ccc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The InChIKey is FUENQSVKLUCLKP-DGYAOJGRSA-N. The full InChI is InChI=1S/C22H28N4O2.2ClH/c27-18-8-14-6-17(7-15(14)9-18)25-4-3-24-21(25)19-1-2-20-16-5-13(10-23-11-16)12-26(20)22(19)28;;/h1-4,13-18,23,27H,5-12H2;2*1H/t13-,14-,15+,16+,17?,18?;;/m0../s1.
What are the key properties of (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
(1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 453.41 g/mol, XLogP of 2.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-[1-[(3aS,6aR)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]imidazol-2-yl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172911757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).