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

C24H29N3O4 — CID 42618136

IUPACethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)c(OC)c1)CCCC3
InChIInChI=1S/C24H29N3O4/c1-5-31-24(28)19-13(2)26-23-21(22(25)15-8-6-7-9-16(15)27-23)20(19)14-10-11-17(29-3)18(12-14)30-4/h10-12,20H,5-9H2,1-4H3,(H3,25,26,27)
InChIKeyAAEYHJGXSUBKQJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP3.95
Rot. Bonds5

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

ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 42618136) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID42618136
Molecular FormulaC24H29N3O4
Molecular Weight423.51 g/mol
Exact Mass423.22
IUPAC Nameethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)c(OC)c1)CCCC3
InChIInChI=1S/C24H29N3O4/c1-5-31-24(28)19-13(2)26-23-21(22(25)15-8-6-7-9-16(15)27-23)20(19)14-10-11-17(29-3)18(12-14)30-4/h10-12,20H,5-9H2,1-4H3,(H3,25,26,27)
InChIKeyAAEYHJGXSUBKQJ-UHFFFAOYSA-N
XLogP3.95
TPSA95.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (CID 42618136) is ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1ccc(OC)c(OC)c1)CCCC3.
What is the InChIKey of ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is AAEYHJGXSUBKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-5-31-24(28)19-13(2)26-23-21(22(25)15-8-6-7-9-16(15)27-23)20(19)14-10-11-17(29-3)18(12-14)30-4/h10-12,20H,5-9H2,1-4H3,(H3,25,26,27).
What are the key properties of ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-(3,4-dimethoxyphenyl)-2-methyl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 42618136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).