(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C20H25Cl2N3O — CID 171325564

IUPAC(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=c1cc(-c2ccc3c(c2)CNCC3)cc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C20H23N3O.2ClH/c24-20-8-16(15-2-1-14-3-4-21-10-17(14)6-15)7-19-18-5-13(9-22-11-18)12-23(19)20;;/h1-2,6-8,13,18,21-22H,3-5,9-12H2;2*1H/t13-,18+;;/m0../s1
InChIKeyVIJBPHPWYXCCDW-PPQVVJRISA-N
MW394.35 g/mol
LogP2.71
Rot. Bonds1

About (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 171325564) has the molecular formula C20H25Cl2N3O and a molecular weight of 394.35 g/mol. Its IUPAC name is (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

Compound Name(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
PubChem CID171325564
Molecular FormulaC20H25Cl2N3O
Molecular Weight394.35 g/mol
Exact Mass393.14
IUPAC Name(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
SMILESCl.Cl.O=c1cc(-c2ccc3c(c2)CNCC3)cc2n1C[C@@H]1CNC[C@H]2C1
InChIInChI=1S/C20H23N3O.2ClH/c24-20-8-16(15-2-1-14-3-4-21-10-17(14)6-15)7-19-18-5-13(9-22-11-18)12-23(19)20;;/h1-2,6-8,13,18,21-22H,3-5,9-12H2;2*1H/t13-,18+;;/m0../s1
InChIKeyVIJBPHPWYXCCDW-PPQVVJRISA-N
XLogP2.71
TPSA46.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.35
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-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)-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
(1R,9S)-4-imidazo[1,2-a]pyridin-7-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166613133
(1S)-4-bromo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135017389
(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-imidazo[1,2-a]pyrimidin-6-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 166620060
(1R,9S)-4-(fluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264022
(1R,9S)-4-(aminomethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 134264046
(1S)-4-(2,2,2-trifluoroethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 160683879
(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-thieno[2,3-d]pyrimidin-4-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 171711071
(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-(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 (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The IUPAC name of (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 171325564) is (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.
What is the SMILES notation for (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The canonical SMILES for (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is Cl.Cl.O=c1cc(-c2ccc3c(c2)CNCC3)cc2n1C[C@@H]1CNC[C@H]2C1.
What is the InChIKey of (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
The InChIKey is VIJBPHPWYXCCDW-PPQVVJRISA-N. The full InChI is InChI=1S/C20H23N3O.2ClH/c24-20-8-16(15-2-1-14-3-4-21-10-17(14)6-15)7-19-18-5-13(9-22-11-18)12-23(19)20;;/h1-2,6-8,13,18,21-22H,3-5,9-12H2;2*1H/t13-,18+;;/m0../s1.
What are the key properties of (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?
(1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 394.35 g/mol, XLogP of 2.71, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-4-(1,2,3,4-tetrahydroisoquinolin-7-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 171325564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).