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

C24H29N5O — CID 176506898

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

(1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 176506898) has the molecular formula C24H29N5O and a molecular weight of 403.53 g/mol. Its IUPAC name is (1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-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-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 176506898
• Molecular Formula: C24H29N5O
• Molecular Weight: 403.53 g/mol
• Exact Mass: 403.24
• IUPAC Name: (1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-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(-c3ccc(Cn4ccnc4)cn3)cc(=O)n1C2
• InChI: InChI=1S/C24H29N5O/c1-17(2)11-28-13-19-7-21(15-28)23-8-20(9-24(30)29(23)14-19)22-4-3-18(10-26-22)12-27-6-5-25-16-27/h3-6,8-10,16-17,19,21H,7,11-15H2,1-2H3/t19-,21+/m0/s1
• InChIKey: GZMPPPBRNHJGPV-PZJWPPBQSA-N
• XLogP: 3.23
• TPSA: 55.95 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.53
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-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-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 176506898) is (1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-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-(imidazol-1-ylmethyl)-2-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-(imidazol-1-ylmethyl)-2-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(-c3ccc(Cn4ccnc4)cn3)cc(=O)n1C2.

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

The InChIKey is GZMPPPBRNHJGPV-PZJWPPBQSA-N. The full InChI is InChI=1S/C24H29N5O/c1-17(2)11-28-13-19-7-21(15-28)23-8-20(9-24(30)29(23)14-19)22-4-3-18(10-26-22)12-27-6-5-25-16-27/h3-6,8-10,16-17,19,21H,7,11-15H2,1-2H3/t19-,21+/m0/s1.

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

(1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 403.53 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-4-[5-(imidazol-1-ylmethyl)-2-pyridinyl]-11-(2-methylpropyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 176506898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).