tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate

C24H24N2O3 — CID 57331953

IUPACtert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CC(=O)N1CCCc3cccc-2c31
InChIInChI=1S/C24H24N2O3/c1-24(2,3)29-23(28)26-19-12-5-4-10-16(19)18-14-20(27)25-13-7-9-15-8-6-11-17(21(15)25)22(18)26/h4-6,8,10-12H,7,9,13-14H2,1-3H3
InChIKeyZEGNVQOOHMCRCG-UHFFFAOYSA-N
MW388.47 g/mol
LogP4.93
Rot. Bonds

About tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate

tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate (PubChem CID 57331953) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
PubChem CID57331953
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Nametert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
SMILESCC(C)(C)OC(=O)n1c2c(c3ccccc31)CC(=O)N1CCCc3cccc-2c31
InChIInChI=1S/C24H24N2O3/c1-24(2,3)29-23(28)26-19-12-5-4-10-16(19)18-14-20(27)25-13-7-9-15-8-6-11-17(21(15)25)22(18)26/h4-6,8,10-12H,7,9,13-14H2,1-3H3
InChIKeyZEGNVQOOHMCRCG-UHFFFAOYSA-N
XLogP4.93
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate?
The IUPAC name of tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate (CID 57331953) is tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate.
What is the SMILES notation for tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate?
The canonical SMILES for tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate is CC(C)(C)OC(=O)n1c2c(c3ccccc31)CC(=O)N1CCCc3cccc-2c31.
What is the InChIKey of tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate?
The InChIKey is ZEGNVQOOHMCRCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-24(2,3)29-23(28)26-19-12-5-4-10-16(19)18-14-20(27)25-13-7-9-15-8-6-11-17(21(15)25)22(18)26/h4-6,8,10-12H,7,9,13-14H2,1-3H3.
What are the key properties of tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate?
tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate has a molecular weight of 388.47 g/mol, XLogP of 4.93, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 12-oxo-3,13-diazapentacyclo[11.7.1.02,10.04,9.017,21]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate is sourced from PubChem (CID 57331953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).