(1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H29N5O2 — CID 163135477

About (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163135477) has the molecular formula C23H29N5O2 and a molecular weight of 407.52 g/mol. Its IUPAC name is (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 163135477
• Molecular Formula: C23H29N5O2
• Molecular Weight: 407.52 g/mol
• Exact Mass: 407.23
• IUPAC Name: (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CN1CCC(Nc2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(C(=O)c3ccccn3)C2)CC1
• InChI: InChI=1S/C23H29N5O2/c1-26-10-7-18(8-11-26)25-20-5-6-21-17-12-16(14-28(21)23(20)30)13-27(15-17)22(29)19-4-2-3-9-24-19/h2-6,9,16-18,25H,7-8,10-15H2,1H3/t16-,17-/m1/s1
• InChIKey: HTUYLUJCVHVVMD-IAGOWNOFSA-N
• XLogP: 2.01
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.52
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163135477) is (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN1CCC(Nc2ccc3n(c2=O)C[C@@H]2C[C@@H]3CN(C(=O)c3ccccn3)C2)CC1.

What is the InChIKey of (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is HTUYLUJCVHVVMD-IAGOWNOFSA-N. The full InChI is InChI=1S/C23H29N5O2/c1-26-10-7-18(8-11-26)25-20-5-6-21-17-12-16(14-28(21)23(20)30)13-27(15-17)22(29)19-4-2-3-9-24-19/h2-6,9,16-18,25H,7-8,10-15H2,1H3/t16-,17-/m1/s1.

What are the key properties of (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 407.52 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9R)-5-[(1-methylpiperidin-4-yl)amino]-11-(pyridine-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163135477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).