4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride

C28H38ClN3O4 — CID 11540855

About 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride (PubChem CID 11540855) has the molecular formula C28H38ClN3O4 and a molecular weight of 516.08 g/mol. Its IUPAC name is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride
• PubChem CID: 11540855
• Molecular Formula: C28H38ClN3O4
• Molecular Weight: 516.08 g/mol
• Exact Mass: 515.26
• IUPAC Name: 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride
• SMILES: CCOCCCNC(=O)c1ccc(C2=N[C@@H]3CCN(C)C[C@@H]3c3cc(OCC)c(OC)cc32)cc1.Cl
• InChI: InChI=1S/C28H37N3O4.ClH/c1-5-34-15-7-13-29-28(32)20-10-8-19(9-11-20)27-22-17-25(33-4)26(35-6-2)16-21(22)23-18-31(3)14-12-24(23)30-27;/h8-11,16-17,23-24H,5-7,12-15,18H2,1-4H3,(H,29,32);1H/t23-,24-;/m1./s1
• InChIKey: IUAMFMDZAZNTEM-BNUOYOMZSA-N
• XLogP: 4.31
• TPSA: 72.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.08
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride?

The IUPAC name of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride (CID 11540855) is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride.

What is the SMILES notation for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride?

The canonical SMILES for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride is CCOCCCNC(=O)c1ccc(C2=N[C@@H]3CCN(C)C[C@@H]3c3cc(OCC)c(OC)cc32)cc1.Cl.

What is the InChIKey of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride?

The InChIKey is IUAMFMDZAZNTEM-BNUOYOMZSA-N. The full InChI is InChI=1S/C28H37N3O4.ClH/c1-5-34-15-7-13-29-28(32)20-10-8-19(9-11-20)27-22-17-25(33-4)26(35-6-2)16-21(22)23-18-31(3)14-12-24(23)30-27;/h8-11,16-17,23-24H,5-7,12-15,18H2,1-4H3,(H,29,32);1H/t23-,24-;/m1./s1.

What are the key properties of 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride?

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride has a molecular weight of 516.08 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-(3-ethoxypropyl)benzamide;hydrochloride is sourced from PubChem (CID 11540855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).