tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate

C24H30N2O3 — CID 155522153

IUPACtert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H](c3ccco3)Nc3c(ccc4c3CCCC4)[C@@H]21
InChIInChI=1S/C24H30N2O3/c1-24(2,3)29-23(27)26-13-12-18-21(19-9-6-14-28-19)25-20-16-8-5-4-7-15(16)10-11-17(20)22(18)26/h6,9-11,14,18,21-22,25H,4-5,7-8,12-13H2,1-3H3/t18-,21-,22+/m1/s1
InChIKeyWDPMPXYPKBSKLH-QIJUGHKUSA-N
MW394.52 g/mol
LogP5.62
Rot. Bonds1

About tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate

tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate (PubChem CID 155522153) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate.

Molecular Properties

Compound Nametert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate
PubChem CID155522153
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nametert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H]2[C@H](c3ccco3)Nc3c(ccc4c3CCCC4)[C@@H]21
InChIInChI=1S/C24H30N2O3/c1-24(2,3)29-23(27)26-13-12-18-21(19-9-6-14-28-19)25-20-16-8-5-4-7-15(16)10-11-17(20)22(18)26/h6,9-11,14,18,21-22,25H,4-5,7-8,12-13H2,1-3H3/t18-,21-,22+/m1/s1
InChIKeyWDPMPXYPKBSKLH-QIJUGHKUSA-N
XLogP5.62
TPSA54.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.52
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate?
The IUPAC name of tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate (CID 155522153) is tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate.
What is the SMILES notation for tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate?
The canonical SMILES for tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H]2[C@H](c3ccco3)Nc3c(ccc4c3CCCC4)[C@@H]21.
What is the InChIKey of tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate?
The InChIKey is WDPMPXYPKBSKLH-QIJUGHKUSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-24(2,3)29-23(27)26-13-12-18-21(19-9-6-14-28-19)25-20-16-8-5-4-7-15(16)10-11-17(20)22(18)26/h6,9-11,14,18,21-22,25H,4-5,7-8,12-13H2,1-3H3/t18-,21-,22+/m1/s1.
What are the key properties of tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate?
tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 5.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11R,15R,16R)-16-(furan-2-yl)-12,17-diazatetracyclo[8.7.0.02,7.011,15]heptadeca-1(10),2(7),8-triene-12-carboxylate is sourced from PubChem (CID 155522153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).