benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate

C24H27FN4O4 — CID 131728028

IUPACbenzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc2ncc(F)c(CCN3C[C@@H](CNC(=O)OCc4ccccc4)[C@H](O)C3)c2n1
InChIInChI=1S/C24H27FN4O4/c1-32-22-8-7-20-23(28-22)18(19(25)12-26-20)9-10-29-13-17(21(30)14-29)11-27-24(31)33-15-16-5-3-2-4-6-16/h2-8,12,17,21,30H,9-11,13-15H2,1H3,(H,27,31)/t17-,21-/m1/s1
InChIKeyCKOROSRMTKKNQJ-DYESRHJHSA-N
MW454.50 g/mol
LogP2.54
Rot. Bonds8

About benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate

benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate (PubChem CID 131728028) has the molecular formula C24H27FN4O4 and a molecular weight of 454.50 g/mol. Its IUPAC name is benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate
PubChem CID131728028
Molecular FormulaC24H27FN4O4
Molecular Weight454.50 g/mol
Exact Mass454.20
IUPAC Namebenzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate
SMILESCOc1ccc2ncc(F)c(CCN3C[C@@H](CNC(=O)OCc4ccccc4)[C@H](O)C3)c2n1
InChIInChI=1S/C24H27FN4O4/c1-32-22-8-7-20-23(28-22)18(19(25)12-26-20)9-10-29-13-17(21(30)14-29)11-27-24(31)33-15-16-5-3-2-4-6-16/h2-8,12,17,21,30H,9-11,13-15H2,1H3,(H,27,31)/t17-,21-/m1/s1
InChIKeyCKOROSRMTKKNQJ-DYESRHJHSA-N
XLogP2.54
TPSA96.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl N-[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 59026158
(3aR,4R,6aS)-2-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 59011507
benzyl-[[(3S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamic acid
CID 68576913
7-fluoro-2-methoxy-8-(2-phenylethyl)-1,5-naphthyridine
CID 141180436
3-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-8-oxa-3-azabicyclo[3.2.1]octan-6-amine
CID 59130268
benzyl N-[[(3S)-1-[(2S)-2-hydroxy-2-(6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methyl]carbamate
CID 59026170
1-[(3R)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]ethanamine
CID 70898198
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
benzyl N-[2-[[7-fluoro-8-[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxabicyclo[2.2.2]octan-1-yl]ethyl]-1,5-naphthyridin-2-yl]oxy]ethyl]carbamate
CID 71150985
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-1-[1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]pyrrolidin-3-yl]methanamine
CID 72999723
6-[[[(5R)-3-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-7-hydroxyimino-3-azabicyclo[4.1.0]heptan-5-yl]methylamino]methyl]-4H-pyrido[3,2-b][1,4]oxazin-3-one
CID 143159682
N-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-ylmethyl)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]piperidin-4-amine;hydrochloride
CID 10097081

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate (CID 131728028) is benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate is COc1ccc2ncc(F)c(CCN3C[C@@H](CNC(=O)OCc4ccccc4)[C@H](O)C3)c2n1.
What is the InChIKey of benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
The InChIKey is CKOROSRMTKKNQJ-DYESRHJHSA-N. The full InChI is InChI=1S/C24H27FN4O4/c1-32-22-8-7-20-23(28-22)18(19(25)12-26-20)9-10-29-13-17(21(30)14-29)11-27-24(31)33-15-16-5-3-2-4-6-16/h2-8,12,17,21,30H,9-11,13-15H2,1H3,(H,27,31)/t17-,21-/m1/s1.
What are the key properties of benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate?
benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate has a molecular weight of 454.50 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3R,4S)-1-[2-(3-fluoro-6-methoxy-1,5-naphthyridin-4-yl)ethyl]-4-hydroxypyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 131728028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).