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]formamide

C28H29N7O2 — CID 170451013

About 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]formamide

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]formamide (PubChem CID 170451013) has the molecular formula C28H29N7O2 and a molecular weight of 495.59 g/mol. Its IUPAC name is 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]formamide.

Molecular Properties

• Compound Name: 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]formamide
• PubChem CID: 170451013
• Molecular Formula: C28H29N7O2
• Molecular Weight: 495.59 g/mol
• Exact Mass: 495.24
• IUPAC Name: 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]formamide
• SMILES: CCOc1cc(-c2ccc(N3CCC(Cc4ccccc4)(NC=O)CC3)nc2)c2c3cn[nH]c3nn2c1
• InChI: InChI=1S/C28H29N7O2/c1-2-37-22-14-23(26-24-17-31-32-27(24)33-35(26)18-22)21-8-9-25(29-16-21)34-12-10-28(11-13-34,30-19-36)15-20-6-4-3-5-7-20/h3-9,14,16-19H,2,10-13,15H2,1H3,(H,30,36)(H,32,33)
• InChIKey: PMCOEJJGQCPXOC-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.59
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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]formamide?

The IUPAC name of 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]formamide (CID 170451013) is 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]formamide.

What is the SMILES notation for 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]formamide?

The canonical SMILES for 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]formamide is CCOc1cc(-c2ccc(N3CCC(Cc4ccccc4)(NC=O)CC3)nc2)c2c3cn[nH]c3nn2c1.

What is the InChIKey of 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]formamide?

The InChIKey is PMCOEJJGQCPXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2/c1-2-37-22-14-23(26-24-17-31-32-27(24)33-35(26)18-22)21-8-9-25(29-16-21)34-12-10-28(11-13-34,30-19-36)15-20-6-4-3-5-7-20/h3-9,14,16-19H,2,10-13,15H2,1H3,(H,30,36)(H,32,33).

What are the key properties of 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]formamide?

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]formamide has a molecular weight of 495.59 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]formamide is sourced from PubChem (CID 170451013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).