tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane

C26H36ClN3O4 — CID 172568240

IUPACtert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane
SMILESCC.CC(C)CC1c2[nH]c3cc(Cl)ccc3c2CC2C(=O)NC(CC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C24H30ClN3O4.C2H6/c1-12(2)8-18-21-15(14-7-6-13(25)9-16(14)26-21)10-19-22(30)27-17(23(31)28(18)19)11-20(29)32-24(3,4)5;1-2/h6-7,9,12,17-19,26H,8,10-11H2,1-5H3,(H,27,30);1-2H3
InChIKeyDYTSVDYJLDCDTQ-UHFFFAOYSA-N
MW490.04 g/mol
LogP4.92
Rot. Bonds4

About tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane

tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane (PubChem CID 172568240) has the molecular formula C26H36ClN3O4 and a molecular weight of 490.04 g/mol. Its IUPAC name is tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane.

Molecular Properties

Compound Nametert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane
PubChem CID172568240
Molecular FormulaC26H36ClN3O4
Molecular Weight490.04 g/mol
Exact Mass489.24
IUPAC Nametert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane
SMILESCC.CC(C)CC1c2[nH]c3cc(Cl)ccc3c2CC2C(=O)NC(CC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C24H30ClN3O4.C2H6/c1-12(2)8-18-21-15(14-7-6-13(25)9-16(14)26-21)10-19-22(30)27-17(23(31)28(18)19)11-20(29)32-24(3,4)5;1-2/h6-7,9,12,17-19,26H,8,10-11H2,1-5H3,(H,27,30);1-2H3
InChIKeyDYTSVDYJLDCDTQ-UHFFFAOYSA-N
XLogP4.92
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.04
LogP ≤ 54.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane?
The IUPAC name of tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane (CID 172568240) is tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane.
What is the SMILES notation for tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane?
The canonical SMILES for tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane is CC.CC(C)CC1c2[nH]c3cc(Cl)ccc3c2CC2C(=O)NC(CC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane?
The InChIKey is DYTSVDYJLDCDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN3O4.C2H6/c1-12(2)8-18-21-15(14-7-6-13(25)9-16(14)26-21)10-19-22(30)27-17(23(31)28(18)19)11-20(29)32-24(3,4)5;1-2/h6-7,9,12,17-19,26H,8,10-11H2,1-5H3,(H,27,30);1-2H3.
What are the key properties of tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane?
tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane has a molecular weight of 490.04 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[14-chloro-2-(2-methylpropyl)-4,7-dioxo-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraen-5-yl]acetate;ethane is sourced from PubChem (CID 172568240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).