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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide

C30H40N8O2 — CID 164854682

About 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide

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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide (PubChem CID 164854682) has the molecular formula C30H40N8O2 and a molecular weight of 544.70 g/mol. Its IUPAC name is 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide.

Molecular Properties

• Compound Name: 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide
• PubChem CID: 164854682
• Molecular Formula: C30H40N8O2
• Molecular Weight: 544.70 g/mol
• Exact Mass: 544.33
• IUPAC Name: 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(CN4CCCC4)(C(=O)NCC(C)C)CC3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C30H40N8O2/c1-4-40-23-15-24(27-25-18-33-34-28(25)35-38(27)19-23)22-7-8-26(31-17-22)37-13-9-30(10-14-37,20-36-11-5-6-12-36)29(39)32-16-21(2)3/h7-8,15,17-19,21H,4-6,9-14,16,20H2,1-3H3,(H,32,39)(H,34,35)
• InChIKey: DYLUPNNANOAXAH-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 103.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.70
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide?

The IUPAC name of 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide (CID 164854682) is 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide.

What is the SMILES notation for 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide?

The canonical SMILES for 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide is CCOc1cc(-c2ccc(N3CCC(CN4CCCC4)(C(=O)NCC(C)C)CC3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide?

The InChIKey is DYLUPNNANOAXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O2/c1-4-40-23-15-24(27-25-18-33-34-28(25)35-38(27)19-23)22-7-8-26(31-17-22)37-13-9-30(10-14-37,20-36-11-5-6-12-36)29(39)32-16-21(2)3/h7-8,15,17-19,21H,4-6,9-14,16,20H2,1-3H3,(H,32,39)(H,34,35).

What are the key properties of 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide?

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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide has a molecular weight of 544.70 g/mol, XLogP of 4.13, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-N-(2-methylpropyl)-4-(pyrrolidin-1-ylmethyl)piperidine-4-carboxamide is sourced from PubChem (CID 164854682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).