(1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H30N4O — CID 131841717

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

(1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 131841717) has the molecular formula C23H30N4O and a molecular weight of 378.52 g/mol. Its IUPAC name is (1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 131841717
• Molecular Formula: C23H30N4O
• Molecular Weight: 378.52 g/mol
• Exact Mass: 378.24
• IUPAC Name: (1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: Cc1ccc(C2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CCNCC2)nc1
• InChI: InChI=1S/C23H30N4O/c1-17-5-6-21(25-12-17)23(7-9-24-10-8-23)16-26-13-18-11-19(15-26)20-3-2-4-22(28)27(20)14-18/h2-6,12,18-19,24H,7-11,13-16H2,1H3/t18-,19+/m0/s1
• InChIKey: KPONTISOPDUXST-RBUKOAKNSA-N
• XLogP: 2.29
• TPSA: 50.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	378.52
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 131841717) is (1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

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

The canonical SMILES for (1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1ccc(C2(CN3C[C@@H]4C[C@H](C3)c3cccc(=O)n3C4)CCNCC2)nc1.

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

The InChIKey is KPONTISOPDUXST-RBUKOAKNSA-N. The full InChI is InChI=1S/C23H30N4O/c1-17-5-6-21(25-12-17)23(7-9-24-10-8-23)16-26-13-18-11-19(15-26)20-3-2-4-22(28)27(20)14-18/h2-6,12,18-19,24H,7-11,13-16H2,1H3/t18-,19+/m0/s1.

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

(1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 378.52 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-11-[[4-(5-methyl-2-pyridinyl)piperidin-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 131841717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).