tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate

C22H31N3O4 — CID 90241745

IUPACtert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC1Cc2cc([C@@H]3CN4CCNC[C@H]4CN3C(=O)OC(C)(C)C)ccc2C(=O)O1
InChIInChI=1S/C22H31N3O4/c1-14-9-16-10-15(5-6-18(16)20(26)28-14)19-13-24-8-7-23-11-17(24)12-25(19)21(27)29-22(2,3)4/h5-6,10,14,17,19,23H,7-9,11-13H2,1-4H3/t14?,17-,19-/m0/s1
InChIKeyDNFLQEFYMSDCPD-WGAGKFISSA-N
MW401.51 g/mol
LogP2.35
Rot. Bonds1

About tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate

tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate (PubChem CID 90241745) has the molecular formula C22H31N3O4 and a molecular weight of 401.51 g/mol. Its IUPAC name is tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
PubChem CID90241745
Molecular FormulaC22H31N3O4
Molecular Weight401.51 g/mol
Exact Mass401.23
IUPAC Nametert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
SMILESCC1Cc2cc([C@@H]3CN4CCNC[C@H]4CN3C(=O)OC(C)(C)C)ccc2C(=O)O1
InChIInChI=1S/C22H31N3O4/c1-14-9-16-10-15(5-6-18(16)20(26)28-14)19-13-24-8-7-23-11-17(24)12-25(19)21(27)29-22(2,3)4/h5-6,10,14,17,19,23H,7-9,11-13H2,1-4H3/t14?,17-,19-/m0/s1
InChIKeyDNFLQEFYMSDCPD-WGAGKFISSA-N
XLogP2.35
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate with MolForge

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Related Compounds

(3S)-6-[(3R,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;methane
CID 159598822
(3R)-6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
CID 90286070
(3S)-6-[(3S,9aR)-1,3,4,6,7,8,9,9a-octahydropyrazino[2,1-c][1,4]oxazin-3-yl]-3-methyl-3,4-dihydroisochromen-1-one;dihydrochloride
CID 90284014
tert-butyl (9aR)-3-[(3R)-3-methyl-1-oxo-3,4-dihydroisochromen-6-yl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 71273518
tert-butyl 2-(3-fluoro-4-phenylphenyl)piperazine-1-carboxylate
CID 174578129
tert-butyl (3R)-3-(3-cyano-4-fluoro-2-methylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate
CID 130439328
tert-butyl (2S)-2-(4-chlorophenyl)piperazine-1-carboxylate
CID 51556790
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 7-(4-methoxycarbonylphenyl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carboxylate
CID 171840510
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carbonyl]benzoic acid
CID 141001092
tert-butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
CID 175693507
tert-butyl 2-hydroxypiperazine-1-carboxylate
CID 45358354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The IUPAC name of tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate (CID 90241745) is tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate.
What is the SMILES notation for tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The canonical SMILES for tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate is CC1Cc2cc([C@@H]3CN4CCNC[C@H]4CN3C(=O)OC(C)(C)C)ccc2C(=O)O1.
What is the InChIKey of tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
The InChIKey is DNFLQEFYMSDCPD-WGAGKFISSA-N. The full InChI is InChI=1S/C22H31N3O4/c1-14-9-16-10-15(5-6-18(16)20(26)28-14)19-13-24-8-7-23-11-17(24)12-25(19)21(27)29-22(2,3)4/h5-6,10,14,17,19,23H,7-9,11-13H2,1-4H3/t14?,17-,19-/m0/s1.
What are the key properties of tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate?
tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,9aS)-3-(3-methyl-1-oxo-3,4-dihydroisochromen-6-yl)-1,3,4,6,7,8,9,9a-octahydropyrazino[1,2-a]pyrazine-2-carboxylate is sourced from PubChem (CID 90241745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).