4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide

C37H47N3O4 — CID 11527245

IUPAC4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@H](C)CCOCc3ccccc3)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C37H47N3O4/c1-7-44-35-21-30-31(22-34(35)42-6)36(38-33-17-19-39(5)23-32(30)33)28-13-15-29(16-14-28)37(41)40(25(2)3)26(4)18-20-43-24-27-11-9-8-10-12-27/h8-16,21-22,25-26,32-33H,7,17-20,23-24H2,1-6H3/t26-,32-,33-/m1/s1
InChIKeyLIHBCYCNTZFTKI-AWHRAJPHSA-N
MW597.80 g/mol
LogP6.58
Rot. Bonds12

About 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide

4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide (PubChem CID 11527245) has the molecular formula C37H47N3O4 and a molecular weight of 597.80 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-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide
PubChem CID11527245
Molecular FormulaC37H47N3O4
Molecular Weight597.80 g/mol
Exact Mass597.36
IUPAC Name4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide
SMILESCCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@H](C)CCOCc3ccccc3)cc1)=N[C@@H]1CCN(C)C[C@H]21
InChIInChI=1S/C37H47N3O4/c1-7-44-35-21-30-31(22-34(35)42-6)36(38-33-17-19-39(5)23-32(30)33)28-13-15-29(16-14-28)37(41)40(25(2)3)26(4)18-20-43-24-27-11-9-8-10-12-27/h8-16,21-22,25-26,32-33H,7,17-20,23-24H2,1-6H3/t26-,32-,33-/m1/s1
InChIKeyLIHBCYCNTZFTKI-AWHRAJPHSA-N
XLogP6.58
TPSA63.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.80
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide?
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-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide (CID 11527245) is 4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide.
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-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide?
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-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide is CCOc1cc2c(cc1OC)C(c1ccc(C(=O)N(C(C)C)[C@H](C)CCOCc3ccccc3)cc1)=N[C@@H]1CCN(C)C[C@H]21.
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-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide?
The InChIKey is LIHBCYCNTZFTKI-AWHRAJPHSA-N. The full InChI is InChI=1S/C37H47N3O4/c1-7-44-35-21-30-31(22-34(35)42-6)36(38-33-17-19-39(5)23-32(30)33)28-13-15-29(16-14-28)37(41)40(25(2)3)26(4)18-20-43-24-27-11-9-8-10-12-27/h8-16,21-22,25-26,32-33H,7,17-20,23-24H2,1-6H3/t26-,32-,33-/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-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide?
4-[(4aR,10bS)-9-ethoxy-8-methoxy-2-methyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl]-N-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide has a molecular weight of 597.80 g/mol, XLogP of 6.58, 12 rotatable bonds, 0 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-[(2R)-4-phenylmethoxybutan-2-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 11527245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).