tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate

C33H34N4O7 — CID 140744095

IUPACtert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCNC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C33H34N4O7/c1-20-5-9-24(35-30(38)23-7-11-27-28(18-23)42-16-15-41-27)19-26(20)37-31(39)22-6-10-25-21(17-22)8-12-29(36-25)43-14-13-34-32(40)44-33(2,3)4/h5-12,17-19H,13-16H2,1-4H3,(H,34,40)(H,35,38)(H,37,39)
InChIKeyGFQCGTWOACDBED-UHFFFAOYSA-N
MW598.66 g/mol
LogP5.72
Rot. Bonds8

About tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate

tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate (PubChem CID 140744095) has the molecular formula C33H34N4O7 and a molecular weight of 598.66 g/mol. Its IUPAC name is tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate
PubChem CID140744095
Molecular FormulaC33H34N4O7
Molecular Weight598.66 g/mol
Exact Mass598.24
IUPAC Nametert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate
SMILESCc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCNC(=O)OC(C)(C)C)ccc2c1
InChIInChI=1S/C33H34N4O7/c1-20-5-9-24(35-30(38)23-7-11-27-28(18-23)42-16-15-41-27)19-26(20)37-31(39)22-6-10-25-21(17-22)8-12-29(36-25)43-14-13-34-32(40)44-33(2,3)4/h5-12,17-19H,13-16H2,1-4H3,(H,34,40)(H,35,38)(H,37,39)
InChIKeyGFQCGTWOACDBED-UHFFFAOYSA-N
XLogP5.72
TPSA137.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.66
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

CID 117996749
CID 117996749
CID 117996795
CID 117996795
CID 117996541
CID 117996541
CID 117996828
CID 117996828
CID 23661433
CID 23661433
CID 44523248
CID 44523248
CID 117996322
CID 117996322
CID 117996337
CID 117996337
CID 117996404
CID 117996404
CID 117996572
CID 117996572
CID 117996621
CID 117996621
CID 117996700
CID 117996700

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate (CID 140744095) is tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate is Cc1ccc(NC(=O)c2ccc3c(c2)OCCO3)cc1NC(=O)c1ccc2nc(OCCNC(=O)OC(C)(C)C)ccc2c1.
What is the InChIKey of tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate?
The InChIKey is GFQCGTWOACDBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O7/c1-20-5-9-24(35-30(38)23-7-11-27-28(18-23)42-16-15-41-27)19-26(20)37-31(39)22-6-10-25-21(17-22)8-12-29(36-25)43-14-13-34-32(40)44-33(2,3)4/h5-12,17-19H,13-16H2,1-4H3,(H,34,40)(H,35,38)(H,37,39).
What are the key properties of tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate?
tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate has a molecular weight of 598.66 g/mol, XLogP of 5.72, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[6-[[5-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-2-methylphenyl]carbamoyl]quinolin-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 140744095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).