tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate

C33H37N3O5 — CID 89457643

IUPACtert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate
SMILESC#CCOc1ccc(C2c3cc(NC(=O)OC(C)(C)C)ccc3-c3ccc(NC(=O)OC(C)(C)C)cc3N2C)cc1
InChIInChI=1S/C33H37N3O5/c1-9-18-39-24-14-10-21(11-15-24)29-27-19-22(34-30(37)40-32(2,3)4)12-16-25(27)26-17-13-23(20-28(26)36(29)8)35-31(38)41-33(5,6)7/h1,10-17,19-20,29H,18H2,2-8H3,(H,34,37)(H,35,38)
InChIKeyARXPQQLNEZTVFL-UHFFFAOYSA-N
MW555.68 g/mol
LogP7.60
Rot. Bonds5

About tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate

tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate (PubChem CID 89457643) has the molecular formula C33H37N3O5 and a molecular weight of 555.68 g/mol. Its IUPAC name is tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate
PubChem CID89457643
Molecular FormulaC33H37N3O5
Molecular Weight555.68 g/mol
Exact Mass555.27
IUPAC Nametert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate
SMILESC#CCOc1ccc(C2c3cc(NC(=O)OC(C)(C)C)ccc3-c3ccc(NC(=O)OC(C)(C)C)cc3N2C)cc1
InChIInChI=1S/C33H37N3O5/c1-9-18-39-24-14-10-21(11-15-24)29-27-19-22(34-30(37)40-32(2,3)4)12-16-25(27)26-17-13-23(20-28(26)36(29)8)35-31(38)41-33(5,6)7/h1,10-17,19-20,29H,18H2,2-8H3,(H,34,37)(H,35,38)
InChIKeyARXPQQLNEZTVFL-UHFFFAOYSA-N
XLogP7.60
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.68
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[6-[4-(2-iodoethoxy)phenyl]-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6H-phenanthridin-8-yl]acetate
CID 157172253
tert-butyl N-[5-[6-(heptacosanoylamino)hexyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-phenyl-6H-phenanthridin-8-yl]carbamate
CID 155026838
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-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[3-methyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]phenyl]carbamate
CID 132820274
[6-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-2-yl]oxyboronic acid
CID 66909060
methyl N-(3-prop-2-ynoxyphenyl)carbamate
CID 137320753
CID 89343499
CID 89343499
tert-butyl N-[4-(2-methoxyethoxy)phenyl]carbamate
CID 17340467
tert-butyl N-(3,3-dimethoxy-2-oxo-1-prop-2-ynylindol-5-yl)carbamate
CID 166441636
tert-butyl N-[4-(2-methylprop-2-enoxy)phenyl]carbamate
CID 17097680
tert-butyl N-[4-[(3-oxocyclobutyl)methoxy]phenyl]carbamate
CID 170749117

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate?
The IUPAC name of tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate (CID 89457643) is tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate.
What is the SMILES notation for tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate?
The canonical SMILES for tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate is C#CCOc1ccc(C2c3cc(NC(=O)OC(C)(C)C)ccc3-c3ccc(NC(=O)OC(C)(C)C)cc3N2C)cc1.
What is the InChIKey of tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate?
The InChIKey is ARXPQQLNEZTVFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5/c1-9-18-39-24-14-10-21(11-15-24)29-27-19-22(34-30(37)40-32(2,3)4)12-16-25(27)26-17-13-23(20-28(26)36(29)8)35-31(38)41-33(5,6)7/h1,10-17,19-20,29H,18H2,2-8H3,(H,34,37)(H,35,38).
What are the key properties of tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate?
tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate has a molecular weight of 555.68 g/mol, XLogP of 7.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(4-prop-2-ynoxyphenyl)-6H-phenanthridin-8-yl]carbamate is sourced from PubChem (CID 89457643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).