benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate

C30H36N6O4 — CID 166459641

About benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate

benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate (PubChem CID 166459641) has the molecular formula C30H36N6O4 and a molecular weight of 544.66 g/mol. Its IUPAC name is benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate
• PubChem CID: 166459641
• Molecular Formula: C30H36N6O4
• Molecular Weight: 544.66 g/mol
• Exact Mass: 544.28
• IUPAC Name: benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate
• SMILES: COCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C3CCN(C(=O)OCc4ccccc4)CC3)CCN21
• InChI: InChI=1S/C30H36N6O4/c1-38-21-40-28-10-6-5-9-25(28)26-17-27-29(33-32-26)31-18-24-19-35(15-16-36(24)27)23-11-13-34(14-12-23)30(37)39-20-22-7-3-2-4-8-22/h2-10,17,23-24H,11-16,18-21H2,1H3,(H,31,33)/t24-/m0/s1
• InChIKey: GEOPGDHQZZWQAU-DEOSSOPVSA-N
• XLogP: 3.84
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.66
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate?

The IUPAC name of benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate (CID 166459641) is benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate is COCOc1ccccc1-c1cc2c(nn1)NC[C@H]1CN(C3CCN(C(=O)OCc4ccccc4)CC3)CCN21.

What is the InChIKey of benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate?

The InChIKey is GEOPGDHQZZWQAU-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H36N6O4/c1-38-21-40-28-10-6-5-9-25(28)26-17-27-29(33-32-26)31-18-24-19-35(15-16-36(24)27)23-11-13-34(14-12-23)30(37)39-20-22-7-3-2-4-8-22/h2-10,17,23-24H,11-16,18-21H2,1H3,(H,31,33)/t24-/m0/s1.

What are the key properties of benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate?

benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate has a molecular weight of 544.66 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[(10S)-4-[2-(methoxymethoxy)phenyl]-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]piperidine-1-carboxylate is sourced from PubChem (CID 166459641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).