(1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C20H28Cl2N4O2 — CID 172897223

About (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172897223) has the molecular formula C20H28Cl2N4O2 and a molecular weight of 427.38 g/mol. Its IUPAC name is (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

• Compound Name: (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
• PubChem CID: 172897223
• Molecular Formula: C20H28Cl2N4O2
• Molecular Weight: 427.38 g/mol
• Exact Mass: 426.16
• IUPAC Name: (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
• SMILES: COc1ccnc(CN(C)Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)c1.Cl.Cl
• InChI: InChI=1S/C20H26N4O2.2ClH/c1-23(13-17-8-18(26-2)5-6-22-17)12-15-3-4-19-16-7-14(9-21-10-16)11-24(19)20(15)25;;/h3-6,8,14,16,21H,7,9-13H2,1-2H3;2*1H/t14-,16+;;/m0../s1
• InChIKey: CRTUWZWVFZDTNW-HSAGCVDLSA-N
• XLogP: 2.43
• TPSA: 59.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.38
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

The IUPAC name of (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172897223) is (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

What is the SMILES notation for (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

The canonical SMILES for (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is COc1ccnc(CN(C)Cc2ccc3n(c2=O)C[C@@H]2CNC[C@H]3C2)c1.Cl.Cl.

What is the InChIKey of (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

The InChIKey is CRTUWZWVFZDTNW-HSAGCVDLSA-N. The full InChI is InChI=1S/C20H26N4O2.2ClH/c1-23(13-17-8-18(26-2)5-6-22-17)12-15-3-4-19-16-7-14(9-21-10-16)11-24(19)20(15)25;;/h3-6,8,14,16,21H,7,9-13H2,1-2H3;2*1H/t14-,16+;;/m0../s1.

What are the key properties of (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

(1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 427.38 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[[(4-methoxy-2-pyridinyl)methyl-methylamino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172897223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).