N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine

C25H25N5O — CID 169092823

IUPACN-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine
SMILESCOc1ccc(N2/C(=N/C(C)(C)C)Nc3ccccc3-c3nc4ccccn4c32)cc1
InChIInChI=1S/C25H25N5O/c1-25(2,3)28-24-26-20-10-6-5-9-19(20)22-23(29-16-8-7-11-21(29)27-22)30(24)17-12-14-18(31-4)15-13-17/h5-16H,1-4H3,(H,26,28)
InChIKeyPMZXWDNNILFUGB-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.73
Rot. Bonds2

About N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine

N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine (PubChem CID 169092823) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine.

Molecular Properties

Compound NameN-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine
PubChem CID169092823
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC NameN-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine
SMILESCOc1ccc(N2/C(=N/C(C)(C)C)Nc3ccccc3-c3nc4ccccn4c32)cc1
InChIInChI=1S/C25H25N5O/c1-25(2,3)28-24-26-20-10-6-5-9-19(20)22-23(29-16-8-7-11-21(29)27-22)30(24)17-12-14-18(31-4)15-13-17/h5-16H,1-4H3,(H,26,28)
InChIKeyPMZXWDNNILFUGB-UHFFFAOYSA-N
XLogP5.73
TPSA54.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine?
The IUPAC name of N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine (CID 169092823) is N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine.
What is the SMILES notation for N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine?
The canonical SMILES for N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine is COc1ccc(N2/C(=N/C(C)(C)C)Nc3ccccc3-c3nc4ccccn4c32)cc1.
What is the InChIKey of N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine?
The InChIKey is PMZXWDNNILFUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O/c1-25(2,3)28-24-26-20-10-6-5-9-19(20)22-23(29-16-8-7-11-21(29)27-22)30(24)17-12-14-18(31-4)15-13-17/h5-16H,1-4H3,(H,26,28).
What are the key properties of N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine?
N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine has a molecular weight of 411.51 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-10-(4-methoxyphenyl)-8,10,12,18-tetrazatetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,13,15,17-heptaen-9-imine is sourced from PubChem (CID 169092823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).