benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate

C24H29IN2O4 — CID 66992993

IUPACbenzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1cc2c(cc1I)CCCN2C(=O)OCc1ccccc1
InChIInChI=1S/C24H29IN2O4/c1-24(2,3)31-22(28)26-12-11-18-15-21-19(14-20(18)25)10-7-13-27(21)23(29)30-16-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,26,28)
InChIKeyWWKRFPCVYXUXBF-UHFFFAOYSA-N
MW536.41 g/mol
LogP5.45
Rot. Bonds5

About benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate

benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 66992993) has the molecular formula C24H29IN2O4 and a molecular weight of 536.41 g/mol. Its IUPAC name is benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID66992993
Molecular FormulaC24H29IN2O4
Molecular Weight536.41 g/mol
Exact Mass536.12
IUPAC Namebenzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCC(C)(C)OC(=O)NCCc1cc2c(cc1I)CCCN2C(=O)OCc1ccccc1
InChIInChI=1S/C24H29IN2O4/c1-24(2,3)31-22(28)26-12-11-18-15-21-19(14-20(18)25)10-7-13-27(21)23(29)30-16-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,26,28)
InChIKeyWWKRFPCVYXUXBF-UHFFFAOYSA-N
XLogP5.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.41
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate (CID 66992993) is benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate is CC(C)(C)OC(=O)NCCc1cc2c(cc1I)CCCN2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is WWKRFPCVYXUXBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29IN2O4/c1-24(2,3)31-22(28)26-12-11-18-15-21-19(14-20(18)25)10-7-13-27(21)23(29)30-16-17-8-5-4-6-9-17/h4-6,8-9,14-15H,7,10-13,16H2,1-3H3,(H,26,28).
What are the key properties of benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate?
benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 536.41 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-iodo-7-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 66992993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).