(1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H31N3O2 — CID 176506742

About (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176506742) has the molecular formula C23H31N3O2 and a molecular weight of 381.52 g/mol. Its IUPAC name is (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 176506742
• Molecular Formula: C23H31N3O2
• Molecular Weight: 381.52 g/mol
• Exact Mass: 381.24
• IUPAC Name: (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3cncc(C(C)(C)O)c3)cc(=O)n1C2
• InChI: InChI=1S/C23H31N3O2/c1-15(2)11-25-12-16-5-19(14-25)21-7-17(8-22(27)26(21)13-16)18-6-20(10-24-9-18)23(3,4)28/h6-10,15-16,19,28H,5,11-14H2,1-4H3/t16-,19+/m0/s1
• InChIKey: DVEYXSGMFFHMEI-QFBILLFUSA-N
• XLogP: 3.21
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.52
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176506742) is (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CC(C)CN1C[C@@H]2C[C@H](C1)c1cc(-c3cncc(C(C)(C)O)c3)cc(=O)n1C2.

What is the InChIKey of (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is DVEYXSGMFFHMEI-QFBILLFUSA-N. The full InChI is InChI=1S/C23H31N3O2/c1-15(2)11-25-12-16-5-19(14-25)21-7-17(8-22(27)26(21)13-16)18-6-20(10-24-9-18)23(3,4)28/h6-10,15-16,19,28H,5,11-14H2,1-4H3/t16-,19+/m0/s1.

What are the key properties of (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 381.52 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-4-[5-(2-hydroxypropan-2-yl)-3-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176506742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).