tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate

C21H29N3O4 — CID 146318904

IUPACtert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)n(C)c2c1
InChIInChI=1S/C21H29N3O4/c1-14-13-23(20(26)28-21(2,3)4)9-10-24(14)19(25)18-11-15-7-8-16(27-6)12-17(15)22(18)5/h7-8,11-12,14H,9-10,13H2,1-6H3/t14-/m1/s1
InChIKeyLHCDQTAVMGJYJA-CQSZACIVSA-N
MW387.48 g/mol
LogP3.27
Rot. Bonds2

About tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate (PubChem CID 146318904) has the molecular formula C21H29N3O4 and a molecular weight of 387.48 g/mol. Its IUPAC name is tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
PubChem CID146318904
Molecular FormulaC21H29N3O4
Molecular Weight387.48 g/mol
Exact Mass387.22
IUPAC Nametert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
SMILESCOc1ccc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)n(C)c2c1
InChIInChI=1S/C21H29N3O4/c1-14-13-23(20(26)28-21(2,3)4)9-10-24(14)19(25)18-11-15-7-8-16(27-6)12-17(15)22(18)5/h7-8,11-12,14H,9-10,13H2,1-6H3/t14-/m1/s1
InChIKeyLHCDQTAVMGJYJA-CQSZACIVSA-N
XLogP3.27
TPSA64.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate;6-methoxy-1-methylindole
CID 146318920
tert-butyl N-[(1S)-1-cyclohexyl-2-[4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl]carbamate
CID 175103893
tert-butyl (2R,5S)-5-[[2-(2-hydroxyethoxy)ethyl-methylamino]methyl]-4-[2-[4-(6-methoxy-1-methylindole-2-carbonyl)piperazin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 150050180
[1-cyclohexyl-2-[(2S)-4-(6-methoxy-1-methylindole-2-carbonyl)-2-methylpiperazin-1-yl]-2-oxoethyl] carbamate
CID 146318948
(2R)-N-[(1S)-1-cyclohexyl-2-[(3S)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazin-1-yl]-2-oxoethyl]-2-methylbutanamide
CID 158272104
tert-butyl 3-[(7-methoxy-2-oxoquinolin-1-yl)methyl]azetidine-1-carboxylate
CID 67130938
(4-ethylpiperazin-1-yl)-(6-methoxy-1-methylindol-2-yl)methanone
CID 110849904
tert-butyl 4-(4-aminobenzoyl)-3-methylpiperazine-1-carboxylate
CID 168509862
tert-butyl (3R)-4-(7-bromo-1-ethylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate
CID 171663032
tert-butyl 3-methyl-4-(3-methylthiophene-2-carbonyl)piperazine-1-carboxylate
CID 71634868
tert-butyl (3R)-4-[5-(4-methoxyphenyl)-6-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]-3-methylpiperazine-1-carboxylate
CID 70976717
tert-butyl 4-(2-methoxyacetyl)-3-methylpiperazine-1-carboxylate
CID 110460531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate (CID 146318904) is tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate is COc1ccc2cc(C(=O)N3CCN(C(=O)OC(C)(C)C)C[C@H]3C)n(C)c2c1.
What is the InChIKey of tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate?
The InChIKey is LHCDQTAVMGJYJA-CQSZACIVSA-N. The full InChI is InChI=1S/C21H29N3O4/c1-14-13-23(20(26)28-21(2,3)4)9-10-24(14)19(25)18-11-15-7-8-16(27-6)12-17(15)22(18)5/h7-8,11-12,14H,9-10,13H2,1-6H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 3.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-(6-methoxy-1-methylindole-2-carbonyl)-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 146318904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).