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

C21H24N4O2 — CID 42618137

IUPACethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccnc1)CCCC3
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-7-6-10-23-11-13)19(22)14-8-4-5-9-15(14)25-20/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H3,22,24,25)
InChIKeyONYCNUPACZTCCG-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.33
Rot. Bonds3

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

ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 42618137) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID42618137
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nameethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccnc1)CCCC3
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-7-6-10-23-11-13)19(22)14-8-4-5-9-15(14)25-20/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H3,22,24,25)
InChIKeyONYCNUPACZTCCG-UHFFFAOYSA-N
XLogP3.33
TPSA90.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (CID 42618137) is ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)C1=C(C)Nc2nc3c(c(N)c2C1c1cccnc1)CCCC3.
What is the InChIKey of ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is ONYCNUPACZTCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-7-6-10-23-11-13)19(22)14-8-4-5-9-15(14)25-20/h6-7,10-11,17H,3-5,8-9H2,1-2H3,(H3,22,24,25).
What are the key properties of ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-methyl-4-pyridin-3-yl-1,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 42618137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).