(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

C21H32Cl2N4O2 — CID 172910490

IUPAC(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
SMILESCN(C)C1[C@@H]2CC[C@H]1CN(C(=O)c1ccc3n(c1=O)C[C@@H]1CNC[C@H]3C1)C2.Cl.Cl
InChIInChI=1S/C21H30N4O2.2ClH/c1-23(2)19-14-3-4-15(19)12-24(11-14)20(26)17-5-6-18-16-7-13(8-22-9-16)10-25(18)21(17)27;;/h5-6,13-16,19,22H,3-4,7-12H2,1-2H3;2*1H/t13-,14-,15+,16+,19?;;/m0../s1
InChIKeyKGZOBIWGBVHKAS-OCWWSPRKSA-N
MW443.42 g/mol
LogP1.81
Rot. Bonds2

About (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

(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 (PubChem CID 172910490) has the molecular formula C21H32Cl2N4O2 and a molecular weight of 443.42 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID172910490
Molecular FormulaC21H32Cl2N4O2
Molecular Weight443.42 g/mol
Exact Mass442.19
IUPAC Name(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
SMILESCN(C)C1[C@@H]2CC[C@H]1CN(C(=O)c1ccc3n(c1=O)C[C@@H]1CNC[C@H]3C1)C2.Cl.Cl
InChIInChI=1S/C21H30N4O2.2ClH/c1-23(2)19-14-3-4-15(19)12-24(11-14)20(26)17-5-6-18-16-7-13(8-22-9-16)10-25(18)21(17)27;;/h5-6,13-16,19,22H,3-4,7-12H2,1-2H3;2*1H/t13-,14-,15+,16+,19?;;/m0../s1
InChIKeyKGZOBIWGBVHKAS-OCWWSPRKSA-N
XLogP1.81
TPSA57.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(1R,9S)-5-[4-(morpholine-4-carbonyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172664885
(1R,9S)-5-[(1R,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172669005
(1R,9S)-5-[4-(5,6-dimethylpyrimidin-4-yl)piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172673699
(1R,9S)-N-cyclopentyl-6-oxo-N-(2-phenylethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;hydrochloride
CID 172911149
(1R,9S)-5-[4-hydroxy-4-(5-methyl-2-pyridinyl)piperidine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172661157
(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)-5-[4-(3-methyl-4-pyridinyl)-1,4-diazepane-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172659140
(1R,9S)-N-[1-(furan-2-carbonyl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide
CID 172656748
(1R,9S)-N-[1-(oxan-4-yl)piperidin-4-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-5-carboxamide;dihydrochloride
CID 172910457
acetic acid;(1R,9S)-5-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazine-1-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 172913071
(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
(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN(C)C1[C@@H]2CC[C@H]1CN(C(=O)c1ccc3n(c1=O)C[C@@H]1CNC[C@H]3C1)C2.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is KGZOBIWGBVHKAS-OCWWSPRKSA-N. The full InChI is InChI=1S/C21H30N4O2.2ClH/c1-23(2)19-14-3-4-15(19)12-24(11-14)20(26)17-5-6-18-16-7-13(8-22-9-16)10-25(18)21(17)27;;/h5-6,13-16,19,22H,3-4,7-12H2,1-2H3;2*1H/t13-,14-,15+,16+,19?;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 443.42 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 172910490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).