ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate

C20H25N3O4 — CID 135003523

IUPACethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2ccc(NC(C)=O)cc2[C@@H]2[C@H]1CC(C(C)=O)=CN2C
InChIInChI=1S/C20H25N3O4/c1-5-27-20(26)18-16-8-13(11(2)24)10-23(4)19(16)15-9-14(21-12(3)25)6-7-17(15)22-18/h6-7,9-10,16,18-19,22H,5,8H2,1-4H3,(H,21,25)/t16-,18+,19+/m0/s1
InChIKeyHMTOAGROEARMMX-QXAKKESOSA-N
MW371.44 g/mol
LogP2.47
Rot. Bonds4

About ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate

ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate (PubChem CID 135003523) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate
PubChem CID135003523
Molecular FormulaC20H25N3O4
Molecular Weight371.44 g/mol
Exact Mass371.18
IUPAC Nameethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate
SMILESCCOC(=O)[C@@H]1Nc2ccc(NC(C)=O)cc2[C@@H]2[C@H]1CC(C(C)=O)=CN2C
InChIInChI=1S/C20H25N3O4/c1-5-27-20(26)18-16-8-13(11(2)24)10-23(4)19(16)15-9-14(21-12(3)25)6-7-17(15)22-18/h6-7,9-10,16,18-19,22H,5,8H2,1-4H3,(H,21,25)/t16-,18+,19+/m0/s1
InChIKeyHMTOAGROEARMMX-QXAKKESOSA-N
XLogP2.47
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate?
The IUPAC name of ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate (CID 135003523) is ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate.
What is the SMILES notation for ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate?
The canonical SMILES for ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate is CCOC(=O)[C@@H]1Nc2ccc(NC(C)=O)cc2[C@@H]2[C@H]1CC(C(C)=O)=CN2C.
What is the InChIKey of ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate?
The InChIKey is HMTOAGROEARMMX-QXAKKESOSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-5-27-20(26)18-16-8-13(11(2)24)10-23(4)19(16)15-9-14(21-12(3)25)6-7-17(15)22-18/h6-7,9-10,16,18-19,22H,5,8H2,1-4H3,(H,21,25)/t16-,18+,19+/m0/s1.
What are the key properties of ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate?
ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate has a molecular weight of 371.44 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4aS,5R,10bS)-9-acetamido-3-acetyl-1-methyl-4a,5,6,10b-tetrahydro-4H-benzo[h][1,6]naphthyridine-5-carboxylate is sourced from PubChem (CID 135003523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).