tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate

C30H32N6O6S — CID 177114380

IUPACtert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCc1cc(S(=O)(=O)Nc2noc3cc(Cn4cc(CNC(=O)OC(C)(C)C)cn4)c4c(c23)OCCC4)c2ncccc2c1
InChIInChI=1S/C30H32N6O6S/c1-18-11-20-7-5-9-31-26(20)24(12-18)43(38,39)35-28-25-23(42-34-28)13-21(22-8-6-10-40-27(22)25)17-36-16-19(15-33-36)14-32-29(37)41-30(2,3)4/h5,7,9,11-13,15-16H,6,8,10,14,17H2,1-4H3,(H,32,37)(H,34,35)
InChIKeyXICMYKYHFDCUSU-UHFFFAOYSA-N
MW604.69 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate

tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate (PubChem CID 177114380) has the molecular formula C30H32N6O6S and a molecular weight of 604.69 g/mol. Its IUPAC name is tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
PubChem CID177114380
Molecular FormulaC30H32N6O6S
Molecular Weight604.69 g/mol
Exact Mass604.21
IUPAC Nametert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
SMILESCc1cc(S(=O)(=O)Nc2noc3cc(Cn4cc(CNC(=O)OC(C)(C)C)cn4)c4c(c23)OCCC4)c2ncccc2c1
InChIInChI=1S/C30H32N6O6S/c1-18-11-20-7-5-9-31-26(20)24(12-18)43(38,39)35-28-25-23(42-34-28)13-21(22-8-6-10-40-27(22)25)17-36-16-19(15-33-36)14-32-29(37)41-30(2,3)4/h5,7,9,11-13,15-16H,6,8,10,14,17H2,1-4H3,(H,32,37)(H,34,35)
InChIKeyXICMYKYHFDCUSU-UHFFFAOYSA-N
XLogP5.08
TPSA150.47 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.69
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfamoyl]benzoate
CID 169078886
tert-butyl N-[[1-[[9-[(2-methoxyphenyl)sulfanylamino]-2,3-dihydro-[1,4]dioxino[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960038
tert-butyl N-[[1-[[4-methyl-3-[(2-methylphenyl)sulfonylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-3-yl]methyl]carbamate
CID 170148548
2-methoxy-N-[4-methyl-6-[(4-propylpyrazol-1-yl)methyl]-1,2-benzoxazol-3-yl]benzenesulfonamide
CID 170148592
methyl 4-methoxy-3-[[4-methoxy-6-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrazol-1-yl]methyl]-1,2-benzoxazol-3-yl]sulfinamoyl]benzoate
CID 169217485
tert-butyl N-[[1-[[4-cyclopropyloxy-3-[(2-methoxyphenyl)sulfinylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 169217469
tert-butyl N-[[1-[[4-(hydroxymethyl)phenyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 110006016
2-cyano-N-[[1-[[3-[(2-fluorophenyl)sulfonylamino]-4-methoxy-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]prop-2-enamide
CID 169078992
methyl N-[[1-[[5-methoxy-3-[(2-methoxy-5-methylphenyl)sulfanylamino]-1,2-benzoxazol-6-yl]methyl]pyrazol-4-yl]methyl]carbamate
CID 176960076
tert-butyl N-[[1-[[2-acetyl-6-(trifluoromethyl)-3-pyridinyl]methyl]pyrazol-4-yl]methyl]carbamate
CID 146203555
methyl 5-[[4-(quinolin-8-ylsulfonylamino)pyrazol-1-yl]methyl]furan-2-carboxylate
CID 3819625
N-[6-[[4-(hydroxymethyl)pyrazol-1-yl]methyl]-4-methoxy-1,2-benzoxazol-3-yl]-2,6-dimethoxybenzenesulfonamide
CID 155411223

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate (CID 177114380) is tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate is Cc1cc(S(=O)(=O)Nc2noc3cc(Cn4cc(CNC(=O)OC(C)(C)C)cn4)c4c(c23)OCCC4)c2ncccc2c1.
What is the InChIKey of tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate?
The InChIKey is XICMYKYHFDCUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O6S/c1-18-11-20-7-5-9-31-26(20)24(12-18)43(38,39)35-28-25-23(42-34-28)13-21(22-8-6-10-40-27(22)25)17-36-16-19(15-33-36)14-32-29(37)41-30(2,3)4/h5,7,9,11-13,15-16H,6,8,10,14,17H2,1-4H3,(H,32,37)(H,34,35).
What are the key properties of tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate?
tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate has a molecular weight of 604.69 g/mol, XLogP of 5.08, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[[9-[(6-methylquinolin-8-yl)sulfonylamino]-3,4-dihydro-2H-pyrano[2,3-e][1,2]benzoxazol-5-yl]methyl]pyrazol-4-yl]methyl]carbamate is sourced from PubChem (CID 177114380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).