tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate

C41H52N6O4 — CID 163512269

IUPACtert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate
SMILESCC1(CN(CC2=Nc3cc(C#Cc4ccc(-c5cnc(CN(CC6(C)CC6)C(=O)OC(C)(C)C)[nH]5)cc4)ccc3NC2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H52N6O4/c1-38(2,3)50-36(48)46(26-40(7)17-18-40)24-31-22-42-32-16-13-29(21-33(32)44-31)10-9-28-11-14-30(15-12-28)34-23-43-35(45-34)25-47(27-41(8)19-20-41)37(49)51-39(4,5)6/h11-16,21,23,42H,17-20,22,24-27H2,1-8H3,(H,43,45)
InChIKeyDDRFGBKHQCXUIT-UHFFFAOYSA-N
MW692.91 g/mol
LogP8.55
Rot. Bonds9

About tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate

tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate (PubChem CID 163512269) has the molecular formula C41H52N6O4 and a molecular weight of 692.91 g/mol. Its IUPAC name is tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate
PubChem CID163512269
Molecular FormulaC41H52N6O4
Molecular Weight692.91 g/mol
Exact Mass692.41
IUPAC Nametert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate
SMILESCC1(CN(CC2=Nc3cc(C#Cc4ccc(-c5cnc(CN(CC6(C)CC6)C(=O)OC(C)(C)C)[nH]5)cc4)ccc3NC2)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C41H52N6O4/c1-38(2,3)50-36(48)46(26-40(7)17-18-40)24-31-22-42-32-16-13-29(21-33(32)44-31)10-9-28-11-14-30(15-12-28)34-23-43-35(45-34)25-47(27-41(8)19-20-41)37(49)51-39(4,5)6/h11-16,21,23,42H,17-20,22,24-27H2,1-8H3,(H,43,45)
InChIKeyDDRFGBKHQCXUIT-UHFFFAOYSA-N
XLogP8.55
TPSA112.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.91
LogP ≤ 58.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate (CID 163512269) is tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate is CC1(CN(CC2=Nc3cc(C#Cc4ccc(-c5cnc(CN(CC6(C)CC6)C(=O)OC(C)(C)C)[nH]5)cc4)ccc3NC2)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate?
The InChIKey is DDRFGBKHQCXUIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N6O4/c1-38(2,3)50-36(48)46(26-40(7)17-18-40)24-31-22-42-32-16-13-29(21-33(32)44-31)10-9-28-11-14-30(15-12-28)34-23-43-35(45-34)25-47(27-41(8)19-20-41)37(49)51-39(4,5)6/h11-16,21,23,42H,17-20,22,24-27H2,1-8H3,(H,43,45).
What are the key properties of tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate?
tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate has a molecular weight of 692.91 g/mol, XLogP of 8.55, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1-methylcyclopropyl)methyl]-N-[[5-[4-[2-[3-[[(1-methylcyclopropyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-1,2-dihydroquinoxalin-6-yl]ethynyl]phenyl]-1H-imidazol-2-yl]methyl]carbamate is sourced from PubChem (CID 163512269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).