7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one

C24H28N4O — CID 123255041

IUPAC7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
SMILESCCC1CC2CCC(C)CNc3nc4c(cccc4nc3C)-c3cc(c2[nH]3)C1=O
InChIInChI=1S/C24H28N4O/c1-4-15-10-16-9-8-13(2)12-25-24-14(3)26-19-7-5-6-17(22(19)28-24)20-11-18(23(15)29)21(16)27-20/h5-7,11,13,15-16,27H,4,8-10,12H2,1-3H3,(H,25,28)
InChIKeyXAXCWSSFYUDZFT-UHFFFAOYSA-N
MW388.52 g/mol
LogP5.47
Rot. Bonds1

About 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one

7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one (PubChem CID 123255041) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one.

Molecular Properties

Compound Name7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
PubChem CID123255041
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one
SMILESCCC1CC2CCC(C)CNc3nc4c(cccc4nc3C)-c3cc(c2[nH]3)C1=O
InChIInChI=1S/C24H28N4O/c1-4-15-10-16-9-8-13(2)12-25-24-14(3)26-19-7-5-6-17(22(19)28-24)20-11-18(23(15)29)21(16)27-20/h5-7,11,13,15-16,27H,4,8-10,12H2,1-3H3,(H,25,28)
InChIKeyXAXCWSSFYUDZFT-UHFFFAOYSA-N
XLogP5.47
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.52
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The IUPAC name of 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one (CID 123255041) is 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one.
What is the SMILES notation for 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The canonical SMILES for 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one is CCC1CC2CCC(C)CNc3nc4c(cccc4nc3C)-c3cc(c2[nH]3)C1=O.
What is the InChIKey of 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
The InChIKey is XAXCWSSFYUDZFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O/c1-4-15-10-16-9-8-13(2)12-25-24-14(3)26-19-7-5-6-17(22(19)28-24)20-11-18(23(15)29)21(16)27-20/h5-7,11,13,15-16,27H,4,8-10,12H2,1-3H3,(H,25,28).
What are the key properties of 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one?
7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one has a molecular weight of 388.52 g/mol, XLogP of 5.47, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-12,16-dimethyl-3,14,17,23-tetrazapentacyclo[13.6.2.12,5.04,9.018,22]tetracosa-1(22),2(24),4,15(23),16,18,20-heptaen-6-one is sourced from PubChem (CID 123255041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).