(1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

C19H29Cl2N5O — CID 172896984

About (1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride

(1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (PubChem CID 172896984) has the molecular formula C19H29Cl2N5O and a molecular weight of 414.38 g/mol. Its IUPAC name is (1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride.

Molecular Properties

• Compound Name: (1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
• PubChem CID: 172896984
• Molecular Formula: C19H29Cl2N5O
• Molecular Weight: 414.38 g/mol
• Exact Mass: 413.17
• IUPAC Name: (1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride
• SMILES: CN(CCc1cnn(C)c1)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl.Cl
• InChI: InChI=1S/C19H27N5O.2ClH/c1-22(6-5-14-9-21-23(2)11-14)13-16-3-4-18-17-7-15(8-20-10-17)12-24(18)19(16)25;;/h3-4,9,11,15,17,20H,5-8,10,12-13H2,1-2H3;2*1H/t15-,17+;;/m0../s1
• InChIKey: CPFZZIXMKKUUTA-WUGUAYAESA-N
• XLogP: 1.81
• TPSA: 55.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.38
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride (CID 172896984) is (1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]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-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride?

The canonical SMILES for (1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is CN(CCc1cnn(C)c1)Cc1ccc2n(c1=O)C[C@@H]1CNC[C@H]2C1.Cl.Cl.

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

The InChIKey is CPFZZIXMKKUUTA-WUGUAYAESA-N. The full InChI is InChI=1S/C19H27N5O.2ClH/c1-22(6-5-14-9-21-23(2)11-14)13-16-3-4-18-17-7-15(8-20-10-17)12-24(18)19(16)25;;/h3-4,9,11,15,17,20H,5-8,10,12-13H2,1-2H3;2*1H/t15-,17+;;/m0../s1.

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

(1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride has a molecular weight of 414.38 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[[methyl-[2-(1-methylpyrazol-4-yl)ethyl]amino]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;dihydrochloride is sourced from PubChem (CID 172896984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).