tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate

C24H30N2O3 — CID 45103025

IUPACtert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCN1[C@H]2CC[C@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C24H30N2O3/c1-24(2,3)29-23(28)26-19-8-5-4-7-15(19)16-13-14-25-18-9-6-10-21(27)17(18)11-12-20(25)22(16)26/h4-5,7-8,17-18,20H,6,9-14H2,1-3H3/t17-,18+,20+/m1/s1
InChIKeyZDANYYLAPWPHDG-HBFSDRIKSA-N
MW394.52 g/mol
LogP4.86
Rot. Bonds

About tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate

tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate (PubChem CID 45103025) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate
PubChem CID45103025
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Nametert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CCN1[C@H]2CC[C@H]2C(=O)CCC[C@@H]21
InChIInChI=1S/C24H30N2O3/c1-24(2,3)29-23(28)26-19-8-5-4-7-15(19)16-13-14-25-18-9-6-10-21(27)17(18)11-12-20(25)22(16)26/h4-5,7-8,17-18,20H,6,9-14H2,1-3H3/t17-,18+,20+/m1/s1
InChIKeyZDANYYLAPWPHDG-HBFSDRIKSA-N
XLogP4.86
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate?
The IUPAC name of tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate (CID 45103025) is tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate.
What is the SMILES notation for tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate?
The canonical SMILES for tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)CCN1[C@H]2CC[C@H]2C(=O)CCC[C@@H]21.
What is the InChIKey of tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate?
The InChIKey is ZDANYYLAPWPHDG-HBFSDRIKSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-24(2,3)29-23(28)26-19-8-5-4-7-15(19)16-13-14-25-18-9-6-10-21(27)17(18)11-12-20(25)22(16)26/h4-5,7-8,17-18,20H,6,9-14H2,1-3H3/t17-,18+,20+/m1/s1.
What are the key properties of tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate?
tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate has a molecular weight of 394.52 g/mol, XLogP of 4.86, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,14S,19R)-18-oxo-3,13-diazapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-2(10),4,6,8-tetraene-3-carboxylate is sourced from PubChem (CID 45103025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).