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

C21H24N4O2 — CID 91896079

IUPACethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2nc3c(c(N)c2C1c1ccncc1)CCCC3
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-8-10-23-11-9-13)19(22)14-6-4-5-7-15(14)25-20/h8-11,16-17H,3-7H2,1-2H3,(H2,22,25)
InChIKeyMXUPEBJSNJKCCA-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.35
Rot. Bonds3

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

ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (PubChem CID 91896079) 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-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
PubChem CID91896079
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Nameethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate
SMILESCCOC(=O)C1C(C)=Nc2nc3c(c(N)c2C1c1ccncc1)CCCC3
InChIInChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-8-10-23-11-9-13)19(22)14-6-4-5-7-15(14)25-20/h8-11,16-17H,3-7H2,1-2H3,(H2,22,25)
InChIKeyMXUPEBJSNJKCCA-UHFFFAOYSA-N
XLogP3.35
TPSA90.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The IUPAC name of ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate (CID 91896079) is ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is CCOC(=O)C1C(C)=Nc2nc3c(c(N)c2C1c1ccncc1)CCCC3.
What is the InChIKey of ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
The InChIKey is MXUPEBJSNJKCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-3-27-21(26)16-12(2)24-20-18(17(16)13-8-10-23-11-9-13)19(22)14-6-4-5-7-15(14)25-20/h8-11,16-17H,3-7H2,1-2H3,(H2,22,25).
What are the key properties of ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate?
ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate has a molecular weight of 364.45 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-2-methyl-4-pyridin-4-yl-3,4,6,7,8,9-hexahydrobenzo[b][1,8]naphthyridine-3-carboxylate is sourced from PubChem (CID 91896079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).