tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate

C29H40N6O4 — CID 123388286

IUPACtert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
SMILESCc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C29H40N6O4/c1-17-13-19(14-18(2)20(17)10-12-30-23(36)16-31-27(37)38-28(3,4)5)25-32-26(39-34-25)24-21-9-11-29(6,7)15-22(21)35(8)33-24/h13-14H,9-12,15-16H2,1-8H3,(H,30,36)(H,31,37)
InChIKeyBLCDWMAHNCHQFY-UHFFFAOYSA-N
MW536.68 g/mol
LogP4.45
Rot. Bonds7

About tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate (PubChem CID 123388286) has the molecular formula C29H40N6O4 and a molecular weight of 536.68 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
PubChem CID123388286
Molecular FormulaC29H40N6O4
Molecular Weight536.68 g/mol
Exact Mass536.31
IUPAC Nametert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate
SMILESCc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCNC(=O)CNC(=O)OC(C)(C)C
InChIInChI=1S/C29H40N6O4/c1-17-13-19(14-18(2)20(17)10-12-30-23(36)16-31-27(37)38-28(3,4)5)25-32-26(39-34-25)24-21-9-11-29(6,7)15-22(21)35(8)33-24/h13-14H,9-12,15-16H2,1-8H3,(H,30,36)(H,31,37)
InChIKeyBLCDWMAHNCHQFY-UHFFFAOYSA-N
XLogP4.45
TPSA124.17 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.68
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate (CID 123388286) is tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate is Cc1cc(-c2noc(-c3nn(C)c4c3CCC(C)(C)C4)n2)cc(C)c1CCNC(=O)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate?
The InChIKey is BLCDWMAHNCHQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O4/c1-17-13-19(14-18(2)20(17)10-12-30-23(36)16-31-27(37)38-28(3,4)5)25-32-26(39-34-25)24-21-9-11-29(6,7)15-22(21)35(8)33-24/h13-14H,9-12,15-16H2,1-8H3,(H,30,36)(H,31,37).
What are the key properties of tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate has a molecular weight of 536.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2,6-dimethyl-4-[5-(1,6,6-trimethyl-5,7-dihydro-4H-indazol-3-yl)-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]-2-oxoethyl]carbamate is sourced from PubChem (CID 123388286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).