tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate

C23H26N4O4 — CID 24983898

IUPACtert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate
SMILESCN(C)CCNc1ccc2ncn3c4ccc(OC(=O)OC(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C23H26N4O4/c1-23(2,3)31-22(29)30-14-6-9-18-15(12-14)21(28)19-16(24-10-11-26(4)5)7-8-17-20(19)27(18)13-25-17/h6-9,12-13,24H,10-11H2,1-5H3
InChIKeyQMRDRSMBSSCZQD-UHFFFAOYSA-N
MW422.49 g/mol
LogP3.73
Rot. Bonds5

About tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate

tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate (PubChem CID 24983898) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate.

Molecular Properties

Compound Nametert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate
PubChem CID24983898
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Nametert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate
SMILESCN(C)CCNc1ccc2ncn3c4ccc(OC(=O)OC(C)(C)C)cc4c(=O)c1c23
InChIInChI=1S/C23H26N4O4/c1-23(2,3)31-22(29)30-14-6-9-18-15(12-14)21(28)19-16(24-10-11-26(4)5)7-8-17-20(19)27(18)13-25-17/h6-9,12-13,24H,10-11H2,1-5H3
InChIKeyQMRDRSMBSSCZQD-UHFFFAOYSA-N
XLogP3.73
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate?
The IUPAC name of tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate (CID 24983898) is tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate.
What is the SMILES notation for tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate?
The canonical SMILES for tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate is CN(C)CCNc1ccc2ncn3c4ccc(OC(=O)OC(C)(C)C)cc4c(=O)c1c23.
What is the InChIKey of tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate?
The InChIKey is QMRDRSMBSSCZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-23(2,3)31-22(29)30-14-6-9-18-15(12-14)21(28)19-16(24-10-11-26(4)5)7-8-17-20(19)27(18)13-25-17/h6-9,12-13,24H,10-11H2,1-5H3.
What are the key properties of tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate?
tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate has a molecular weight of 422.49 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [10-[2-(dimethylamino)ethylamino]-8-oxo-1,14-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-2(7),3,5,9,11,13(16),14-heptaen-5-yl] carbonate is sourced from PubChem (CID 24983898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).