7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione

C24H18N4O2 — CID 5330680

IUPAC7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
SMILESNCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O
InChIInChI=1S/C24H18N4O2/c25-10-11-6-7-13-15(9-11)26-20-16(13)18-19(24(30)27-23(18)29)17-14-5-1-3-12-4-2-8-28(21(12)14)22(17)20/h1,3,5-7,9,26H,2,4,8,10,25H2,(H,27,29,30)
InChIKeyFIBFIQARGKNQJY-UHFFFAOYSA-N
MW394.43 g/mol
LogP3.72
Rot. Bonds1

About 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione

7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione (PubChem CID 5330680) has the molecular formula C24H18N4O2 and a molecular weight of 394.43 g/mol. Its IUPAC name is 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione.

Molecular Properties

Compound Name7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
PubChem CID5330680
Molecular FormulaC24H18N4O2
Molecular Weight394.43 g/mol
Exact Mass394.14
IUPAC Name7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
SMILESNCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O
InChIInChI=1S/C24H18N4O2/c25-10-11-6-7-13-15(9-11)26-20-16(13)18-19(24(30)27-23(18)29)17-14-5-1-3-12-4-2-8-28(21(12)14)22(17)20/h1,3,5-7,9,26H,2,4,8,10,25H2,(H,27,29,30)
InChIKeyFIBFIQARGKNQJY-UHFFFAOYSA-N
XLogP3.72
TPSA92.91 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The IUPAC name of 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione (CID 5330680) is 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione.
What is the SMILES notation for 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The canonical SMILES for 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione is NCc1ccc2c(c1)[nH]c1c2c2c(c3c4cccc5c4n(c13)CCC5)C(=O)NC2=O.
What is the InChIKey of 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
The InChIKey is FIBFIQARGKNQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O2/c25-10-11-6-7-13-15(9-11)26-20-16(13)18-19(24(30)27-23(18)29)17-14-5-1-3-12-4-2-8-28(21(12)14)22(17)20/h1,3,5-7,9,26H,2,4,8,10,25H2,(H,27,29,30).
What are the key properties of 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione?
7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione has a molecular weight of 394.43 g/mol, XLogP of 3.72, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(aminomethyl)-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione is sourced from PubChem (CID 5330680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).