(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene

C25H25N5 — CID 24899557

IUPAC(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene
SMILESCN1C/C=C/CCn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C25H25N5/c1-29-13-3-2-4-14-30-15-11-20-8-9-21(17-24(20)30)23-10-12-26-25(28-23)27-22-7-5-6-19(16-22)18-29/h2-3,5-12,15-17H,4,13-14,18H2,1H3,(H,26,27,28)/b3-2+
InChIKeyPOMYHNIMGZPDRA-NSCUHMNNSA-N
MW395.51 g/mol
LogP5.23
Rot. Bonds

About (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene

(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene (PubChem CID 24899557) has the molecular formula C25H25N5 and a molecular weight of 395.51 g/mol. Its IUPAC name is (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene.

Molecular Properties

Compound Name(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene
PubChem CID24899557
Molecular FormulaC25H25N5
Molecular Weight395.51 g/mol
Exact Mass395.21
IUPAC Name(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene
SMILESCN1C/C=C/CCn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)C1
InChIInChI=1S/C25H25N5/c1-29-13-3-2-4-14-30-15-11-20-8-9-21(17-24(20)30)23-10-12-26-25(28-23)27-22-7-5-6-19(16-22)18-29/h2-3,5-12,15-17H,4,13-14,18H2,1H3,(H,26,27,28)/b3-2+
InChIKeyPOMYHNIMGZPDRA-NSCUHMNNSA-N
XLogP5.23
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.51
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene?
The IUPAC name of (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene (CID 24899557) is (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene.
What is the SMILES notation for (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene?
The canonical SMILES for (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene is CN1C/C=C/CCn2ccc3ccc(cc32)-c2ccnc(n2)Nc2cccc(c2)C1.
What is the InChIKey of (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene?
The InChIKey is POMYHNIMGZPDRA-NSCUHMNNSA-N. The full InChI is InChI=1S/C25H25N5/c1-29-13-3-2-4-14-30-15-11-20-8-9-21(17-24(20)30)23-10-12-26-25(28-23)27-22-7-5-6-19(16-22)18-29/h2-3,5-12,15-17H,4,13-14,18H2,1H3,(H,26,27,28)/b3-2+.
What are the key properties of (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene?
(16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene has a molecular weight of 395.51 g/mol, XLogP of 5.23, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (16E)-14-methyl-5,7,14,20,29-pentazapentacyclo[18.5.2.12,6.18,12.023,27]nonacosa-1(26),2(29),3,5,8,10,12(28),16,21,23(27),24-undecaene is sourced from PubChem (CID 24899557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).