ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate

C20H27BrN4O3 — CID 14515697

IUPACethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate
SMILESCCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2cc(Br)cnc12
InChIInChI=1S/C20H27BrN4O3/c1-5-8-25(9-6-2)19(26)13(4)24-17-15(20(27)28-7-3)12-22-16-10-14(21)11-23-18(16)17/h10-13H,5-9H2,1-4H3,(H,22,24)
InChIKeyOGYSTADQQVGHMS-UHFFFAOYSA-N
MW451.37 g/mol
LogP4.02
Rot. Bonds9

About ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate

ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate (PubChem CID 14515697) has the molecular formula C20H27BrN4O3 and a molecular weight of 451.37 g/mol. Its IUPAC name is ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate
PubChem CID14515697
Molecular FormulaC20H27BrN4O3
Molecular Weight451.37 g/mol
Exact Mass450.13
IUPAC Nameethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate
SMILESCCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2cc(Br)cnc12
InChIInChI=1S/C20H27BrN4O3/c1-5-8-25(9-6-2)19(26)13(4)24-17-15(20(27)28-7-3)12-22-16-10-14(21)11-23-18(16)17/h10-13H,5-9H2,1-4H3,(H,22,24)
InChIKeyOGYSTADQQVGHMS-UHFFFAOYSA-N
XLogP4.02
TPSA84.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.37
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate?
The IUPAC name of ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate (CID 14515697) is ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate?
The canonical SMILES for ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate is CCCN(CCC)C(=O)C(C)Nc1c(C(=O)OCC)cnc2cc(Br)cnc12.
What is the InChIKey of ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate?
The InChIKey is OGYSTADQQVGHMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O3/c1-5-8-25(9-6-2)19(26)13(4)24-17-15(20(27)28-7-3)12-22-16-10-14(21)11-23-18(16)17/h10-13H,5-9H2,1-4H3,(H,22,24).
What are the key properties of ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate?
ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate has a molecular weight of 451.37 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-bromo-4-[[1-(dipropylamino)-1-oxopropan-2-yl]amino]-1,5-naphthyridine-3-carboxylate is sourced from PubChem (CID 14515697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).