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

C23H27N3O3 — CID 93030847

IUPACethyl (4S)-5-amino-4-(3-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]1c1cccc(OC)c1)CCCC3
InChIInChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)28-3)21(24)16-10-5-6-11-17(16)26-22/h7-9,12,19H,4-6,10-11H2,1-3H3,(H3,24,25,26)/t19-/m1/s1
InChIKeySCKWNQRIZNNYFA-LJQANCHMSA-N
MW393.49 g/mol
LogP3.95
Rot. Bonds4

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

ethyl (4S)-5-amino-4-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 93030847) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl (4S)-5-amino-4-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-5-amino-4-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID93030847
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl (4S)-5-amino-4-(3-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]1c1cccc(OC)c1)CCCC3
InChIInChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)28-3)21(24)16-10-5-6-11-17(16)26-22/h7-9,12,19H,4-6,10-11H2,1-3H3,(H3,24,25,26)/t19-/m1/s1
InChIKeySCKWNQRIZNNYFA-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

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Related Compounds

ethyl 5-(3-methoxyphenyl)-7-methyl-2-methylsulfanyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135514939
ethyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2847402
ethyl (4S)-4-(3-methoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 691118
diethyl (4R,6R,7S)-4,7-bis(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548215
3-O-ethyl 6-O-methyl (4R,6S,7S)-4-(3-methoxyphenyl)-2,7-dimethyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6549742
ethyl 7-(3-methoxyphenyl)-5-methyl-2-(3-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135843279
ethyl 7-methyl-2-methylsulfanyl-4-oxo-5-(3-phenylmethoxyphenyl)-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135720845
ethyl 2-ethylsulfanyl-7-(3-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 135695534
diethyl (4S,6R,7R)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-pyridin-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433477
diethyl (4R,6R,7S)-7-(3-methoxyphenyl)-2-methyl-4-(3-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 6548236
diethyl (4S,6R,7S)-7-(3-methoxyphenyl)-2-methyl-5-oxo-4-phenyl-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 51433396
methyl 5-amino-7-ethyl-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydro-1,8-naphthyridine-3-carboxylate
CID 71815092

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-5-amino-4-(3-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-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (CID 93030847) is ethyl (4S)-5-amino-4-(3-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-(3-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-(3-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]1c1cccc(OC)c1)CCCC3.
What is the InChIKey of ethyl (4S)-5-amino-4-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is SCKWNQRIZNNYFA-LJQANCHMSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)14-8-7-9-15(12-14)28-3)21(24)16-10-5-6-11-17(16)26-22/h7-9,12,19H,4-6,10-11H2,1-3H3,(H3,24,25,26)/t19-/m1/s1.
What are the key properties of ethyl (4S)-5-amino-4-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl (4S)-5-amino-4-(3-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-(3-methoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 93030847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).