7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone

C28H40N8O4 — CID 101488986

IUPAC7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
SMILESCN1CCCNC(=O)c2cccc(n2)C(=O)NCCCN(C)CCCNC(=O)c2cccc(n2)C(=O)NCCC1
InChIInChI=1S/C28H40N8O4/c1-35-17-5-13-29-25(37)21-9-3-11-23(33-21)27(39)31-15-7-19-36(2)20-8-16-32-28(40)24-12-4-10-22(34-24)26(38)30-14-6-18-35/h3-4,9-12H,5-8,13-20H2,1-2H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)
InChIKeyLDRKDTSUQZQVTR-UHFFFAOYSA-N
MW552.68 g/mol
LogP0.53
Rot. Bonds

About 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone

7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone (PubChem CID 101488986) has the molecular formula C28H40N8O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone.

Molecular Properties

Compound Name7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
PubChem CID101488986
Molecular FormulaC28H40N8O4
Molecular Weight552.68 g/mol
Exact Mass552.32
IUPAC Name7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
SMILESCN1CCCNC(=O)c2cccc(n2)C(=O)NCCCN(C)CCCNC(=O)c2cccc(n2)C(=O)NCCC1
InChIInChI=1S/C28H40N8O4/c1-35-17-5-13-29-25(37)21-9-3-11-23(33-21)27(39)31-15-7-19-36(2)20-8-16-32-28(40)24-12-4-10-22(34-24)26(38)30-14-6-18-35/h3-4,9-12H,5-8,13-20H2,1-2H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40)
InChIKeyLDRKDTSUQZQVTR-UHFFFAOYSA-N
XLogP0.53
TPSA148.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.68
LogP ≤ 50.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone?
The IUPAC name of 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone (CID 101488986) is 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone.
What is the SMILES notation for 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone?
The canonical SMILES for 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone is CN1CCCNC(=O)c2cccc(n2)C(=O)NCCCN(C)CCCNC(=O)c2cccc(n2)C(=O)NCCC1.
What is the InChIKey of 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone?
The InChIKey is LDRKDTSUQZQVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O4/c1-35-17-5-13-29-25(37)21-9-3-11-23(33-21)27(39)31-15-7-19-36(2)20-8-16-32-28(40)24-12-4-10-22(34-24)26(38)30-14-6-18-35/h3-4,9-12H,5-8,13-20H2,1-2H3,(H,29,37)(H,30,38)(H,31,39)(H,32,40).
What are the key properties of 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone?
7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone has a molecular weight of 552.68 g/mol, XLogP of 0.53, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone is sourced from PubChem (CID 101488986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).