methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C19H29N3O3 — CID 139573504

IUPACmethyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCc2nc(C(C)(C)C)ccc2C1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-12(2)16(21-18(24)25-6)17(23)22-10-9-14-13(11-22)7-8-15(20-14)19(3,4)5/h7-8,12,16H,9-11H2,1-6H3,(H,21,24)/t16-/m0/s1
InChIKeyKSEPXRPZBJHRMR-INIZCTEOSA-N
MW347.46 g/mol
LogP2.64
Rot. Bonds3

About methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 139573504) has the molecular formula C19H29N3O3 and a molecular weight of 347.46 g/mol. Its IUPAC name is methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID139573504
Molecular FormulaC19H29N3O3
Molecular Weight347.46 g/mol
Exact Mass347.22
IUPAC Namemethyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCc2nc(C(C)(C)C)ccc2C1)C(C)C
InChIInChI=1S/C19H29N3O3/c1-12(2)16(21-18(24)25-6)17(23)22-10-9-14-13(11-22)7-8-15(20-14)19(3,4)5/h7-8,12,16H,9-11H2,1-6H3,(H,21,24)/t16-/m0/s1
InChIKeyKSEPXRPZBJHRMR-INIZCTEOSA-N
XLogP2.64
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Related Compounds

phenyl N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 110349033
2,6-ditert-butyl-7,8-dihydro-5H-1,6-naphthyridine
CID 165157964
methyl N-[(2S)-3-methyl-1-oxo-1-pyrrolidin-1-ylbutan-2-yl]carbamate
CID 58449518
N-[(2R)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]benzamide
CID 7096893
2-tert-butyl-N,N-dimethyl-7,8-dihydro-5H-1,6-naphthyridine-6-sulfonamide
CID 134595685
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl (NZ)-N-[[2-(2-methoxyethylamino)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 20825963
tert-butyl N-[1-(azocan-1-yl)-3-methyl-1-oxobutan-2-yl]carbamate
CID 142133698
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-4-methylbenzenesulfonamide
CID 17457450
N-[(2S)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-ethylbutanamide
CID 110349007
(2S)-N-[1-(6-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-3-methyl-1-oxobutan-2-yl]-2-(methylamino)propanamide
CID 144572630
tert-butyl N-[3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 110414756

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 139573504) is methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCc2nc(C(C)(C)C)ccc2C1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KSEPXRPZBJHRMR-INIZCTEOSA-N. The full InChI is InChI=1S/C19H29N3O3/c1-12(2)16(21-18(24)25-6)17(23)22-10-9-14-13(11-22)7-8-15(20-14)19(3,4)5/h7-8,12,16H,9-11H2,1-6H3,(H,21,24)/t16-/m0/s1.
What are the key properties of methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 347.46 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-(2-tert-butyl-7,8-dihydro-5H-1,6-naphthyridin-6-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 139573504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).