tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate

C25H31N3O3 — CID 71474724

IUPACtert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
SMILESCOc1nc(C)c2cc1-c1c(c3ccccc3n1C(=O)OC(C)(C)C)CCNCCC2
InChIInChI=1S/C25H31N3O3/c1-16-17-9-8-13-26-14-12-19-18-10-6-7-11-21(18)28(24(29)31-25(2,3)4)22(19)20(15-17)23(27-16)30-5/h6-7,10-11,15,26H,8-9,12-14H2,1-5H3
InChIKeyFIEJBIMLLWTITQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.88
Rot. Bonds1

About tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate

tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate (PubChem CID 71474724) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
PubChem CID71474724
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC Nametert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate
SMILESCOc1nc(C)c2cc1-c1c(c3ccccc3n1C(=O)OC(C)(C)C)CCNCCC2
InChIInChI=1S/C25H31N3O3/c1-16-17-9-8-13-26-14-12-19-18-10-6-7-11-21(18)28(24(29)31-25(2,3)4)22(19)20(15-17)23(27-16)30-5/h6-7,10-11,15,26H,8-9,12-14H2,1-5H3
InChIKeyFIEJBIMLLWTITQ-UHFFFAOYSA-N
XLogP4.88
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]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 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate?
The IUPAC name of tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate (CID 71474724) is tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate.
What is the SMILES notation for tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate?
The canonical SMILES for tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate is COc1nc(C)c2cc1-c1c(c3ccccc3n1C(=O)OC(C)(C)C)CCNCCC2.
What is the InChIKey of tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate?
The InChIKey is FIEJBIMLLWTITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16-17-9-8-13-26-14-12-19-18-10-6-7-11-21(18)28(24(29)31-25(2,3)4)22(19)20(15-17)23(27-16)30-5/h6-7,10-11,15,26H,8-9,12-14H2,1-5H3.
What are the key properties of tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate?
tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate has a molecular weight of 421.54 g/mol, XLogP of 4.88, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 20-methoxy-18-methyl-3,13,19-triazatetracyclo[15.3.1.02,10.04,9]henicosa-1(20),2(10),4,6,8,17(21),18-heptaene-3-carboxylate is sourced from PubChem (CID 71474724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).