5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

C25H32N6O2 — CID 98079846

About 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one

5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (PubChem CID 98079846) has the molecular formula C25H32N6O2 and a molecular weight of 448.57 g/mol. Its IUPAC name is 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

Molecular Properties

• Compound Name: 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
• PubChem CID: 98079846
• Molecular Formula: C25H32N6O2
• Molecular Weight: 448.57 g/mol
• Exact Mass: 448.26
• IUPAC Name: 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
• SMILES: CC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(Cc2ccncc2)CC4)C1
• InChI: InChI=1S/C25H32N6O2/c1-3-17(2)24(32)30-11-4-5-19(15-30)22-13-23-27-21-8-12-29(14-18-6-9-26-10-7-18)16-20(21)25(33)31(23)28-22/h6-7,9-10,13,17,19,28H,3-5,8,11-12,14-16H2,1-2H3/t17-,19+/m1/s1
• InChIKey: NXOJIXCJFAJUOS-MJGOQNOKSA-N
• XLogP: 2.73
• TPSA: 86.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.57
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The IUPAC name of 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one (CID 98079846) is 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one.

What is the SMILES notation for 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The canonical SMILES for 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is CC[C@@H](C)C(=O)N1CCC[C@H](c2cc3nc4c(c(=O)n3[nH]2)CN(Cc2ccncc2)CC4)C1.

What is the InChIKey of 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

The InChIKey is NXOJIXCJFAJUOS-MJGOQNOKSA-N. The full InChI is InChI=1S/C25H32N6O2/c1-3-17(2)24(32)30-11-4-5-19(15-30)22-13-23-27-21-8-12-29(14-18-6-9-26-10-7-18)16-20(21)25(33)31(23)28-22/h6-7,9-10,13,17,19,28H,3-5,8,11-12,14-16H2,1-2H3/t17-,19+/m1/s1.

What are the key properties of 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one?

5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one has a molecular weight of 448.57 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-1-[(2R)-2-methylbutanoyl]piperidin-3-yl]-11-(pyridin-4-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one is sourced from PubChem (CID 98079846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).