tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

C24H31N3O5 — CID 161191938

IUPACtert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(C(O)Cc3c(C#N)cnc4c3CC(=O)CC4)(CC1)OC2
InChIInChI=1S/C24H31N3O5/c1-22(2,3)32-21(30)27-23-6-8-24(9-7-23,31-14-23)20(29)11-17-15(12-25)13-26-19-5-4-16(28)10-18(17)19/h13,20,29H,4-11,14H2,1-3H3,(H,27,30)
InChIKeyUTVJGILNXBJBKD-UHFFFAOYSA-N
MW441.53 g/mol
LogP2.52
Rot. Bonds4

About tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate

tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (PubChem CID 161191938) has the molecular formula C24H31N3O5 and a molecular weight of 441.53 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
PubChem CID161191938
Molecular FormulaC24H31N3O5
Molecular Weight441.53 g/mol
Exact Mass441.23
IUPAC Nametert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
SMILESCC(C)(C)OC(=O)NC12CCC(C(O)Cc3c(C#N)cnc4c3CC(=O)CC4)(CC1)OC2
InChIInChI=1S/C24H31N3O5/c1-22(2,3)32-21(30)27-23-6-8-24(9-7-23,31-14-23)20(29)11-17-15(12-25)13-26-19-5-4-16(28)10-18(17)19/h13,20,29H,4-11,14H2,1-3H3,(H,27,30)
InChIKeyUTVJGILNXBJBKD-UHFFFAOYSA-N
XLogP2.52
TPSA121.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[1-[2-(7-fluoro-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71152920
tert-butyl N-[1-[2-(7-butoxy-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 90363045
tert-butyl N-[1-[2-[3-cyano-6-[3-(oxan-2-yloxy)propoxy]-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71153024
3-fluoro-N-[1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]-4-methylbenzamide
CID 90362967
tert-butyl N-[1-[2-(3-fluoro-6-methyl-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 90363075
4-[2-hydroxy-2-[4-[(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-6-yl)methylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 71152646
[1-[2-(7-cyano-2-oxo-1,5-naphthyridin-1-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71153089
[1-[2-(3-cyano-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamic acid
CID 71151029
tert-butyl N-[1-[2-[6-(dimethylamino)-3-fluoro-1,5-naphthyridin-4-yl]ethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate
CID 71152991
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
tert-butyl N-[1-[(3-chloro-4-cyano-2-methylanilino)methyl]-2-hydroxycyclopentyl]carbamate
CID 131744130
4-[2-hydroxy-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]-6-methoxy-1,5-naphthyridine-3-carbonitrile
CID 71152648

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate (CID 161191938) is tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is CC(C)(C)OC(=O)NC12CCC(C(O)Cc3c(C#N)cnc4c3CC(=O)CC4)(CC1)OC2.
What is the InChIKey of tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
The InChIKey is UTVJGILNXBJBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O5/c1-22(2,3)32-21(30)27-23-6-8-24(9-7-23,31-14-23)20(29)11-17-15(12-25)13-26-19-5-4-16(28)10-18(17)19/h13,20,29H,4-11,14H2,1-3H3,(H,27,30).
What are the key properties of tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate?
tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate has a molecular weight of 441.53 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(3-cyano-6-oxo-7,8-dihydro-5H-quinolin-4-yl)-1-hydroxyethyl]-2-oxabicyclo[2.2.2]octan-4-yl]carbamate is sourced from PubChem (CID 161191938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).