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

C23H27N3O3 — CID 91896074

IUPACethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2nc3c(c(N)c2C1c1ccccc1OC)CCCC3
InChIInChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)15-10-6-8-12-17(15)28-3)21(24)14-9-5-7-11-16(14)26-22/h6,8,10,12,18-19H,4-5,7,9,11H2,1-3H3,(H2,24,26)
InChIKeyBUYOBKKDIVWMGY-UHFFFAOYSA-N
MW393.49 g/mol
LogP3.97
Rot. Bonds4

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

ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 91896074) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID91896074
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Nameethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2nc3c(c(N)c2C1c1ccccc1OC)CCCC3
InChIInChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)15-10-6-8-12-17(15)28-3)21(24)14-9-5-7-11-16(14)26-22/h6,8,10,12,18-19H,4-5,7,9,11H2,1-3H3,(H2,24,26)
InChIKeyBUYOBKKDIVWMGY-UHFFFAOYSA-N
XLogP3.97
TPSA86.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (CID 91896074) is ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)C1C(C)=Nc2nc3c(c(N)c2C1c1ccccc1OC)CCCC3.
What is the InChIKey of ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is BUYOBKKDIVWMGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-4-29-23(27)18-13(2)25-22-20(19(18)15-10-6-8-12-17(15)28-3)21(24)14-9-5-7-11-16(14)26-22/h6,8,10,12,18-19H,4-5,7,9,11H2,1-3H3,(H2,24,26).
What are the key properties of ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 393.49 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-(2-methoxyphenyl)-2-methyl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 91896074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).