(4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine

C29H38N6O2 — CID 70022894

About (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine

(4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine (PubChem CID 70022894) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine.

Molecular Properties

• Compound Name: (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine
• PubChem CID: 70022894
• Molecular Formula: C29H38N6O2
• Molecular Weight: 502.66 g/mol
• Exact Mass: 502.31
• IUPAC Name: (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine
• SMILES: CCCCCCn1nnc(-c2ccc(C3=N[C@@H]4CCN(C)C[C@@H]4c4cc(OCC)c(OC)cc43)cc2)n1
• InChI: InChI=1S/C29H38N6O2/c1-5-7-8-9-15-35-32-29(31-33-35)21-12-10-20(11-13-21)28-23-18-26(36-4)27(37-6-2)17-22(23)24-19-34(3)16-14-25(24)30-28/h10-13,17-18,24-25H,5-9,14-16,19H2,1-4H3/t24-,25-/m1/s1
• InChIKey: AKIFCPNOPKJCFJ-JWQCQUIFSA-N
• XLogP: 4.97
• TPSA: 77.66 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.66
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine?

The IUPAC name of (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine (CID 70022894) is (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine.

What is the SMILES notation for (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine?

The canonical SMILES for (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine is CCCCCCn1nnc(-c2ccc(C3=N[C@@H]4CCN(C)C[C@@H]4c4cc(OCC)c(OC)cc43)cc2)n1.

What is the InChIKey of (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine?

The InChIKey is AKIFCPNOPKJCFJ-JWQCQUIFSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-5-7-8-9-15-35-32-29(31-33-35)21-12-10-20(11-13-21)28-23-18-26(36-4)27(37-6-2)17-22(23)24-19-34(3)16-14-25(24)30-28/h10-13,17-18,24-25H,5-9,14-16,19H2,1-4H3/t24-,25-/m1/s1.

What are the key properties of (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine?

(4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine has a molecular weight of 502.66 g/mol, XLogP of 4.97, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,10bS)-9-ethoxy-6-[4-(2-hexyltetrazol-5-yl)phenyl]-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridine is sourced from PubChem (CID 70022894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).