2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride

C30H34ClN5O7 — CID 71151034

IUPAC2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCN(c1ccc2c(n1)OC(=O)CN2)C12CCC(CCn3c(=O)ccc4ncc(OCC5CC5C(=O)O)cc43)(CC1)OC2.Cl
InChIInChI=1S/C30H33N5O7.ClH/c1-34(24-4-2-22-27(33-24)42-26(37)15-32-22)29-6-8-30(9-7-29,41-17-29)10-11-35-23-13-19(14-31-21(23)3-5-25(35)36)40-16-18-12-20(18)28(38)39;/h2-5,13-14,18,20,32H,6-12,15-17H2,1H3,(H,38,39);1H
InChIKeyOMRDMCLHWIGJJN-UHFFFAOYSA-N
MW612.08 g/mol
LogP3.25
Rot. Bonds9

About 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride

2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride (PubChem CID 71151034) has the molecular formula C30H34ClN5O7 and a molecular weight of 612.08 g/mol. Its IUPAC name is 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride
PubChem CID71151034
Molecular FormulaC30H34ClN5O7
Molecular Weight612.08 g/mol
Exact Mass611.21
IUPAC Name2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride
SMILESCN(c1ccc2c(n1)OC(=O)CN2)C12CCC(CCn3c(=O)ccc4ncc(OCC5CC5C(=O)O)cc43)(CC1)OC2.Cl
InChIInChI=1S/C30H33N5O7.ClH/c1-34(24-4-2-22-27(33-24)42-26(37)15-32-22)29-6-8-30(9-7-29,41-17-29)10-11-35-23-13-19(14-31-21(23)3-5-25(35)36)40-16-18-12-20(18)28(38)39;/h2-5,13-14,18,20,32H,6-12,15-17H2,1H3,(H,38,39);1H
InChIKeyOMRDMCLHWIGJJN-UHFFFAOYSA-N
XLogP3.25
TPSA145.11 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.08
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl-[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71151041
6-[[[1-[2-[7-[(2-methylcyclopropyl)methoxy]-2-oxo-1,5-naphthyridin-1-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 90363084
methyl 2-[[6-oxo-5-[2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[3.2.2]nonan-1-yl]ethyl]-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylate
CID 123190741
6-[[[1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]amino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 71152864
methyl 5-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridine-3-carboxylate
CID 71152659
2-[[8-[2-(4-amino-2-oxabicyclo[2.2.2]octan-1-yl)ethyl]-7-fluoro-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylic acid
CID 71153066
4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoic acid
CID 71152998
methyl 1-[[7-fluoro-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxymethyl]cyclopropane-1-carboxylate
CID 90355577
1-[2-[(3S,4R)-4-amino-3-hydroxypiperidin-1-yl]ethyl]-7-methoxy-1,5-naphthyridin-2-one;dihydrochloride
CID 67498576
2-[(3-methoxyphenoxy)methyl]cyclopropane-1-carboxylic acid
CID 112547416
tert-butyl-[(3S,4R)-3-hydroxy-1-[2-(7-methoxy-2-oxo-1,5-naphthyridin-1-yl)ethyl]piperidin-4-yl]carbamic acid
CID 67996141
ethyl 4-[[7-cyano-8-[2-[4-[methyl-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]butanoate
CID 71152919

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride?
The IUPAC name of 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride (CID 71151034) is 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride?
The canonical SMILES for 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride is CN(c1ccc2c(n1)OC(=O)CN2)C12CCC(CCn3c(=O)ccc4ncc(OCC5CC5C(=O)O)cc43)(CC1)OC2.Cl.
What is the InChIKey of 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride?
The InChIKey is OMRDMCLHWIGJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O7.ClH/c1-34(24-4-2-22-27(33-24)42-26(37)15-32-22)29-6-8-30(9-7-29,41-17-29)10-11-35-23-13-19(14-31-21(23)3-5-25(35)36)40-16-18-12-20(18)28(38)39;/h2-5,13-14,18,20,32H,6-12,15-17H2,1H3,(H,38,39);1H.
What are the key properties of 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride?
2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride has a molecular weight of 612.08 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-[4-[methyl-(3-oxo-1,2-dihydropyrido[2,3-b][1,4]oxazin-6-yl)amino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-oxo-1,5-naphthyridin-3-yl]oxymethyl]cyclopropane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 71151034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).