24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione

C26H22N4O2 — CID 5330659

IUPAC24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESCC(C)N1CCn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1
InChIInChI=1S/C26H22N4O2/c1-13(2)29-10-11-30-23-14(12-29)6-5-8-16(23)19-21-20(25(31)28-26(21)32)18-15-7-3-4-9-17(15)27-22(18)24(19)30/h3-9,13,27H,10-12H2,1-2H3,(H,28,31,32)
InChIKeyWGSHAPDRHIWKQA-UHFFFAOYSA-N
MW422.49 g/mol
LogP4.54
Rot. Bonds1

About 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione

24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione (PubChem CID 5330659) has the molecular formula C26H22N4O2 and a molecular weight of 422.49 g/mol. Its IUPAC name is 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione.

Molecular Properties

Compound Name24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
PubChem CID5330659
Molecular FormulaC26H22N4O2
Molecular Weight422.49 g/mol
Exact Mass422.17
IUPAC Name24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione
SMILESCC(C)N1CCn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1
InChIInChI=1S/C26H22N4O2/c1-13(2)29-10-11-30-23-14(12-29)6-5-8-16(23)19-21-20(25(31)28-26(21)32)18-15-7-3-4-9-17(15)27-22(18)24(19)30/h3-9,13,27H,10-12H2,1-2H3,(H,28,31,32)
InChIKeyWGSHAPDRHIWKQA-UHFFFAOYSA-N
XLogP4.54
TPSA70.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The IUPAC name of 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione (CID 5330659) is 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione.
What is the SMILES notation for 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The canonical SMILES for 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione is CC(C)N1CCn2c3c(cccc3c3c4c(c5c6ccccc6[nH]c5c32)C(=O)NC4=O)C1.
What is the InChIKey of 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
The InChIKey is WGSHAPDRHIWKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O2/c1-13(2)29-10-11-30-23-14(12-29)6-5-8-16(23)19-21-20(25(31)28-26(21)32)18-15-7-3-4-9-17(15)27-22(18)24(19)30/h3-9,13,27H,10-12H2,1-2H3,(H,28,31,32).
What are the key properties of 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione?
24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione has a molecular weight of 422.49 g/mol, XLogP of 4.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 24-propan-2-yl-1,4,14,24-tetrazaheptacyclo[16.8.1.02,17.03,11.05,10.012,16.022,27]heptacosa-2,5,7,9,11,16,18,20,22(27)-nonaene-13,15-dione is sourced from PubChem (CID 5330659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).