ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate

C23H27N3O3 — CID 42637910

IUPACethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(OC)cc1)CCCC3
InChIInChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,19H,4-8H2,1-3H3,(H3,24,25,26)/t19-/m1/s1
InChIKeyZNRGREFWBCWZAU-LJQANCHMSA-N
MW393.49 g/mol
LogP3.95
Rot. Bonds4

About ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate

ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 42637910) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID42637910
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(OC)cc1)CCCC3
InChIInChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,19H,4-8H2,1-3H3,(H3,24,25,26)/t19-/m1/s1
InChIKeyZNRGREFWBCWZAU-LJQANCHMSA-N
XLogP3.95
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (CID 42637910) is ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2[C@@H]1c1ccc(OC)cc1)CCCC3.
What is the InChIKey of ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is ZNRGREFWBCWZAU-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-9-11-15(28-3)12-10-14)21(24)16-7-5-6-8-17(16)26-22/h9-12,19H,4-8H2,1-3H3,(H3,24,25,26)/t19-/m1/s1.
What are the key properties of ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.95, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-5-amino-4-(4-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 42637910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).