(13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine

C26H30N6 — CID 178087477

IUPAC(13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine
SMILESC/N=C1/C=C(\C)C/C=C\CCN(C)c2ccccc2CNc2nc(c3ccccc3n2)N1
InChIInChI=1S/C26H30N6/c1-19-11-5-4-10-16-32(3)23-15-9-6-12-20(23)18-28-26-29-22-14-8-7-13-21(22)25(31-26)30-24(17-19)27-2/h4-9,12-15,17H,10-11,16,18H2,1-3H3,(H2,27,28,29,30,31)/b5-4-,19-17+
InChIKeyVRKPOVCBVCJXGC-AXYPRBLOSA-N
MW426.57 g/mol
LogP5.41
Rot. Bonds

About (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine

(13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine (PubChem CID 178087477) has the molecular formula C26H30N6 and a molecular weight of 426.57 g/mol. Its IUPAC name is (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine.

Molecular Properties

Compound Name(13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine
PubChem CID178087477
Molecular FormulaC26H30N6
Molecular Weight426.57 g/mol
Exact Mass426.25
IUPAC Name(13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine
SMILESC/N=C1/C=C(\C)C/C=C\CCN(C)c2ccccc2CNc2nc(c3ccccc3n2)N1
InChIInChI=1S/C26H30N6/c1-19-11-5-4-10-16-32(3)23-15-9-6-12-20(23)18-28-26-29-22-14-8-7-13-21(22)25(31-26)30-24(17-19)27-2/h4-9,12-15,17H,10-11,16,18H2,1-3H3,(H2,27,28,29,30,31)/b5-4-,19-17+
InChIKeyVRKPOVCBVCJXGC-AXYPRBLOSA-N
XLogP5.41
TPSA65.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.57
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine?
The IUPAC name of (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine (CID 178087477) is (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine.
What is the SMILES notation for (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine?
The canonical SMILES for (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine is C/N=C1/C=C(\C)C/C=C\CCN(C)c2ccccc2CNc2nc(c3ccccc3n2)N1.
What is the InChIKey of (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine?
The InChIKey is VRKPOVCBVCJXGC-AXYPRBLOSA-N. The full InChI is InChI=1S/C26H30N6/c1-19-11-5-4-10-16-32(3)23-15-9-6-12-20(23)18-28-26-29-22-14-8-7-13-21(22)25(31-26)30-24(17-19)27-2/h4-9,12-15,17H,10-11,16,18H2,1-3H3,(H2,27,28,29,30,31)/b5-4-,19-17+.
What are the key properties of (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine?
(13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine has a molecular weight of 426.57 g/mol, XLogP of 5.41, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13Z,16E)-N,10,16-trimethyl-2,10,19,27,28-pentazatetracyclo[18.7.1.04,9.021,26]octacosa-1(27),4,6,8,13,16,20(28),21,23,25-decaen-18-imine is sourced from PubChem (CID 178087477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).