6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione

C26H20N4O2 — CID 169036367

IUPAC6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione
SMILESCCCN1C(=O)c2cnc3c4ccc5c6c(cnc(c7ccc1c2c73)c64)C(=O)N5CCC
InChIInChI=1S/C26H20N4O2/c1-3-9-29-17-7-5-13-21-19(17)15(25(29)31)11-27-23(21)14-6-8-18-20-16(12-28-24(13)22(14)20)26(32)30(18)10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyUPCBNHNRRZNIMG-UHFFFAOYSA-N
MW420.47 g/mol
LogP5.27
Rot. Bonds4

About 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione

6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione (PubChem CID 169036367) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione.

Molecular Properties

Compound Name6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione
PubChem CID169036367
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione
SMILESCCCN1C(=O)c2cnc3c4ccc5c6c(cnc(c7ccc1c2c73)c64)C(=O)N5CCC
InChIInChI=1S/C26H20N4O2/c1-3-9-29-17-7-5-13-21-19(17)15(25(29)31)11-27-23(21)14-6-8-18-20-16(12-28-24(13)22(14)20)26(32)30(18)10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3
InChIKeyUPCBNHNRRZNIMG-UHFFFAOYSA-N
XLogP5.27
TPSA66.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione?
The IUPAC name of 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione (CID 169036367) is 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione.
What is the SMILES notation for 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione?
The canonical SMILES for 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione is CCCN1C(=O)c2cnc3c4ccc5c6c(cnc(c7ccc1c2c73)c64)C(=O)N5CCC.
What is the InChIKey of 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione?
The InChIKey is UPCBNHNRRZNIMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c1-3-9-29-17-7-5-13-21-19(17)15(25(29)31)11-27-23(21)14-6-8-18-20-16(12-28-24(13)22(14)20)26(32)30(18)10-4-2/h5-8,11-12H,3-4,9-10H2,1-2H3.
What are the key properties of 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione?
6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione has a molecular weight of 420.47 g/mol, XLogP of 5.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,16-dipropyl-6,10,16,20-tetrazaheptacyclo[13.5.2.22,5.03,11.04,8.012,21.018,22]tetracosa-1(20),2,4,8,10,12(21),13,15(22),18,23-decaene-7,17-dione is sourced from PubChem (CID 169036367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).