(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide

C30H33N7O4 — CID 171593190

About (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide

(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide (PubChem CID 171593190) has the molecular formula C30H33N7O4 and a molecular weight of 555.64 g/mol. Its IUPAC name is (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide
• PubChem CID: 171593190
• Molecular Formula: C30H33N7O4
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.26
• IUPAC Name: (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(Cc4ccccc4)(NC(=O)[C@H](O)CO)CC3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C30H33N7O4/c1-2-41-22-14-23(27-24-17-32-34-28(24)35-37(27)18-22)21-8-9-26(31-16-21)36-12-10-30(11-13-36,33-29(40)25(39)19-38)15-20-6-4-3-5-7-20/h3-9,14,16-18,25,38-39H,2,10-13,15,19H2,1H3,(H,33,40)(H,34,35)/t25-/m1/s1
• InChIKey: LQJDZPFFXLLJJQ-RUZDIDTESA-N
• XLogP: 2.72
• TPSA: 140.90 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide?

The IUPAC name of (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide (CID 171593190) is (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide.

What is the SMILES notation for (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide?

The canonical SMILES for (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide is CCOc1cc(-c2ccc(N3CCC(Cc4ccccc4)(NC(=O)[C@H](O)CO)CC3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide?

The InChIKey is LQJDZPFFXLLJJQ-RUZDIDTESA-N. The full InChI is InChI=1S/C30H33N7O4/c1-2-41-22-14-23(27-24-17-32-34-28(24)35-37(27)18-22)21-8-9-26(31-16-21)36-12-10-30(11-13-36,33-29(40)25(39)19-38)15-20-6-4-3-5-7-20/h3-9,14,16-18,25,38-39H,2,10-13,15,19H2,1H3,(H,33,40)(H,34,35)/t25-/m1/s1.

What are the key properties of (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide?

(2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide has a molecular weight of 555.64 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-benzyl-1-[5-(10-ethoxy-4,5,7,8-tetrazatricyclo[6.4.0.02,6]dodeca-1,3,6,9,11-pentaen-12-yl)-2-pyridinyl]piperidin-4-yl]-2,3-dihydroxypropanamide is sourced from PubChem (CID 171593190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).