(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

C18H24Cl2N4O2 — CID 171325981

IUPAC(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
SMILESCOc1cc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)c(N)nc1C.Cl.Cl
InChIInChI=1S/C18H22N4O2.2ClH/c1-10-16(24-2)6-14(18(19)21-10)12-4-15-13-3-11(7-20-8-13)9-22(15)17(23)5-12;;/h4-6,11,13,20H,3,7-9H2,1-2H3,(H2,19,21);2*1H/t11-,13+;;/m0../s1
InChIKeyBEQVHMDVOSVVQA-VZCPBZATSA-N
MW399.32 g/mol
LogP2.36
Rot. Bonds2

About (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

(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 (PubChem CID 171325981) has the molecular formula C18H24Cl2N4O2 and a molecular weight of 399.32 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID171325981
Molecular FormulaC18H24Cl2N4O2
Molecular Weight399.32 g/mol
Exact Mass398.13
IUPAC Name(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
SMILESCOc1cc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)c(N)nc1C.Cl.Cl
InChIInChI=1S/C18H22N4O2.2ClH/c1-10-16(24-2)6-14(18(19)21-10)12-4-15-13-3-11(7-20-8-13)9-22(15)17(23)5-12;;/h4-6,11,13,20H,3,7-9H2,1-2H3,(H2,19,21);2*1H/t11-,13+;;/m0../s1
InChIKeyBEQVHMDVOSVVQA-VZCPBZATSA-N
XLogP2.36
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.32
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze (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 with MolForge

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Related Compounds

(1R,9S)-4-(2-amino-5-methoxy-6-methyl-3-pyridinyl)-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175643049
(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)-4-(2,6-difluoro-4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171710182
(1R,9S)-4-(5,6-dimethyl-2-oxo-1H-pyridin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 176500864
(1R,9S)-4-(5-cyclopropyl-1-methyl-1,2,4-triazol-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171708734
(1R,9S)-4-(1-methyl-6-oxopyridazin-3-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644698
(1R,9S)-4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166613524
(1R,9S)-4-(2-methyl-1-oxo-3H-isoindol-5-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171713344
(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
(1R,9S)-4-(aminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264046
(1R,9S)-5-methoxy-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 101094755
(1R,9S)-4-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 175644993

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1cc(-c2cc3n(c(=O)c2)C[C@@H]2CNC[C@H]3C2)c(N)nc1C.Cl.Cl.
What is the InChIKey of (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?
The InChIKey is BEQVHMDVOSVVQA-VZCPBZATSA-N. The full InChI is InChI=1S/C18H22N4O2.2ClH/c1-10-16(24-2)6-14(18(19)21-10)12-4-15-13-3-11(7-20-8-13)9-22(15)17(23)5-12;;/h4-6,11,13,20H,3,7-9H2,1-2H3,(H2,19,21);2*1H/t11-,13+;;/m0../s1.
What are the key properties of (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?
(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 has a molecular weight of 399.32 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 171325981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).