[(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone

C40H38N12O2 — CID 129131191

About [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone

[(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 129131191) has the molecular formula C40H38N12O2 and a molecular weight of 718.83 g/mol. Its IUPAC name is [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone
• PubChem CID: 129131191
• Molecular Formula: C40H38N12O2
• Molecular Weight: 718.83 g/mol
• Exact Mass: 718.32
• IUPAC Name: [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone
• SMILES: C[C@H]1CCN(C(=O)c2ccnc(C[C@@H]3CCN(C(=O)c4ccncc4)C[C@@H]3c3ncc4cnc5[nH]ccc5n34)c2)C[C@H]1c1ncc2cnc3[nH]ccc3n12
• InChI: InChI=1S/C40H38N12O2/c1-24-7-14-49(22-31(24)37-47-20-29-18-45-35-33(51(29)37)5-12-43-35)40(54)27-4-11-42-28(17-27)16-26-8-15-50(39(53)25-2-9-41-10-3-25)23-32(26)38-48-21-30-19-46-36-34(52(30)38)6-13-44-36/h2-6,9-13,17-21,24,26,31-32,43-44H,7-8,14-16,22-23H2,1H3/t24-,26-,31+,32-/m0/s1
• InChIKey: YLBICOBDWZDRQM-BJKAILTGSA-N
• XLogP: 5.28
• TPSA: 158.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.83
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone?

The IUPAC name of [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone (CID 129131191) is [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone.

What is the SMILES notation for [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone?

The canonical SMILES for [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone is C[C@H]1CCN(C(=O)c2ccnc(C[C@@H]3CCN(C(=O)c4ccncc4)C[C@@H]3c3ncc4cnc5[nH]ccc5n34)c2)C[C@H]1c1ncc2cnc3[nH]ccc3n12.

What is the InChIKey of [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone?

The InChIKey is YLBICOBDWZDRQM-BJKAILTGSA-N. The full InChI is InChI=1S/C40H38N12O2/c1-24-7-14-49(22-31(24)37-47-20-29-18-45-35-33(51(29)37)5-12-43-35)40(54)27-4-11-42-28(17-27)16-26-8-15-50(39(53)25-2-9-41-10-3-25)23-32(26)38-48-21-30-19-46-36-34(52(30)38)6-13-44-36/h2-6,9-13,17-21,24,26,31-32,43-44H,7-8,14-16,22-23H2,1H3/t24-,26-,31+,32-/m0/s1.

What are the key properties of [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone?

[(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 718.83 g/mol, XLogP of 5.28, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-4-[[4-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]-2-pyridinyl]methyl]-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 129131191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).