tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate

C33H39IN2O5 — CID 157172253

IUPACtert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate
SMILESCN1c2cc(NC(=O)OC(C)(C)C)ccc2-c2ccc(CC(=O)OC(C)(C)C)cc2C1c1ccc(OCCI)cc1
InChIInChI=1S/C33H39IN2O5/c1-32(2,3)40-29(37)19-21-8-14-25-26-15-11-23(35-31(38)41-33(4,5)6)20-28(26)36(7)30(27(25)18-21)22-9-12-24(13-10-22)39-17-16-34/h8-15,18,20,30H,16-17,19H2,1-7H3,(H,35,38)
InChIKeyANPJLBSIWXCFBQ-UHFFFAOYSA-N
MW670.59 g/mol
LogP7.94
Rot. Bonds7

About tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate

tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate (PubChem CID 157172253) has the molecular formula C33H39IN2O5 and a molecular weight of 670.59 g/mol. Its IUPAC name is tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate
PubChem CID157172253
Molecular FormulaC33H39IN2O5
Molecular Weight670.59 g/mol
Exact Mass670.19
IUPAC Nametert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate
SMILESCN1c2cc(NC(=O)OC(C)(C)C)ccc2-c2ccc(CC(=O)OC(C)(C)C)cc2C1c1ccc(OCCI)cc1
InChIInChI=1S/C33H39IN2O5/c1-32(2,3)40-29(37)19-21-8-14-25-26-15-11-23(35-31(38)41-33(4,5)6)20-28(26)36(7)30(27(25)18-21)22-9-12-24(13-10-22)39-17-16-34/h8-15,18,20,30H,16-17,19H2,1-7H3,(H,35,38)
InChIKeyANPJLBSIWXCFBQ-UHFFFAOYSA-N
XLogP7.94
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.59
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate
CID 89457643
tert-butyl 2-[6-[4-[[1-(2-fluoroethyl)triazol-4-yl]methoxy]phenyl]-5-methyl-3-(methylamino)-6H-phenanthridin-8-yl]acetate
CID 160720723
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate
CID 155026838
tert-butyl N-[4-(6-bromohexoxy)phenyl]carbamate
CID 175668643
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
CID 17097680
tert-butyl N-[4-[2-(propylamino)ethoxy]phenyl]carbamate
CID 107243405
tert-butyl N-[4-[2-(pyrrolidin-3-ylamino)ethoxy]phenyl]carbamate
CID 107243418
tert-butyl N-[4-[(cycloheptylamino)methyl]phenyl]carbamate
CID 107239571
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
CID 107239611

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate (CID 157172253) is tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate is CN1c2cc(NC(=O)OC(C)(C)C)ccc2-c2ccc(CC(=O)OC(C)(C)C)cc2C1c1ccc(OCCI)cc1.
What is the InChIKey of tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate?
The InChIKey is ANPJLBSIWXCFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39IN2O5/c1-32(2,3)40-29(37)19-21-8-14-25-26-15-11-23(35-31(38)41-33(4,5)6)20-28(26)36(7)30(27(25)18-21)22-9-12-24(13-10-22)39-17-16-34/h8-15,18,20,30H,16-17,19H2,1-7H3,(H,35,38).
What are the key properties of tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate?
tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate has a molecular weight of 670.59 g/mol, XLogP of 7.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate is sourced from PubChem (CID 157172253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).