tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate

C22H31FN4O5 — CID 70883923

IUPACtert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(C(CO)CN3CC[C@@H](O)C(NC(=O)OC(C)(C)C)C3)c2n1
InChIInChI=1S/C22H31FN4O5/c1-22(2,3)32-21(30)25-16-11-27(8-7-17(16)29)10-13(12-28)19-14(23)9-24-15-5-6-18(31-4)26-20(15)19/h5-6,9,13,16-17,28-29H,7-8,10-12H2,1-4H3,(H,25,30)/t13?,16?,17-/m1/s1
InChIKeyAKCUKFGYRIIJFM-QWFMPGPPSA-N
MW450.51 g/mol
LogP1.81
Rot. Bonds6

About tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate

tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate (PubChem CID 70883923) has the molecular formula C22H31FN4O5 and a molecular weight of 450.51 g/mol. Its IUPAC name is tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate
PubChem CID70883923
Molecular FormulaC22H31FN4O5
Molecular Weight450.51 g/mol
Exact Mass450.23
IUPAC Nametert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate
SMILESCOc1ccc2ncc(F)c(C(CO)CN3CC[C@@H](O)C(NC(=O)OC(C)(C)C)C3)c2n1
InChIInChI=1S/C22H31FN4O5/c1-22(2,3)32-21(30)25-16-11-27(8-7-17(16)29)10-13(12-28)19-14(23)9-24-15-5-6-18(31-4)26-20(15)19/h5-6,9,13,16-17,28-29H,7-8,10-12H2,1-4H3,(H,25,30)/t13?,16?,17-/m1/s1
InChIKeyAKCUKFGYRIIJFM-QWFMPGPPSA-N
XLogP1.81
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl N-[1-[2-(7-fluoro-2-methoxyquinolin-8-yl)-3-hydroxypropyl]piperidin-4-yl]carbamate
CID 66971140
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]propanoate
CID 68529498
methyl 2-(7-fluoro-2-methoxyquinolin-8-yl)-3-[(3R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-1-yl]propanoate
CID 68529583
[1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-2-hydroxyethyl] acetate
CID 177226897
tert-butyl N-[(E)-[(4S)-4-carbamoyl-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-ylidene]methyl]carbamate
CID 143159583
tert-butyl N-[1-[2-[(6-methoxy-4-phenylmethoxy-1,5-naphthyridin-3-yl)oxy]ethyl]piperidin-4-yl]carbamate
CID 66746573
tert-butyl N-[(2R)-2-(6-fluoro-3-methoxyquinoxalin-5-yl)-2-hydroxyethyl]carbamate
CID 67131153
[1-tert-butyl-1-[2-(6-fluoro-3-methoxyquinoxalin-5-yl)-3-hydroxypropyl]piperidin-1-ium-4-yl]carbamic acid
CID 69279597
tert-butyl N-[(2S,3R,6S)-2-[(2S)-2,3-dihydroxypropyl]-6-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69192070
tert-butyl N-[[1-(2-chloroacetyl)-4-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperazin-2-yl]methyl]carbamate;ethane
CID 143178033
tert-butyl N-[(2S,3R,6S)-2-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-6-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethenyl]oxan-3-yl]carbamate
CID 69193963
8-bromo-7-fluoro-2-methoxy-1,5-naphthyridine;bis(tert-butyl N-[1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)piperidin-4-yl]carbamate);tert-butyl N-piperidin-4-ylcarbamate;1-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)piperidin-4-amine
CID 158837249

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate (CID 70883923) is tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate is COc1ccc2ncc(F)c(C(CO)CN3CC[C@@H](O)C(NC(=O)OC(C)(C)C)C3)c2n1.
What is the InChIKey of tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate?
The InChIKey is AKCUKFGYRIIJFM-QWFMPGPPSA-N. The full InChI is InChI=1S/C22H31FN4O5/c1-22(2,3)32-21(30)25-16-11-27(8-7-17(16)29)10-13(12-28)19-14(23)9-24-15-5-6-18(31-4)26-20(15)19/h5-6,9,13,16-17,28-29H,7-8,10-12H2,1-4H3,(H,25,30)/t13?,16?,17-/m1/s1.
What are the key properties of tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate?
tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate has a molecular weight of 450.51 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)-3-hydroxypropyl]-4-hydroxypiperidin-3-yl]carbamate is sourced from PubChem (CID 70883923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).