8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

C26H26N4O2 — CID 136644096

IUPAC8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN(C)C)c4ccccc4c3c12
InChIInChI=1S/C26H26N4O2/c1-16-15-27-25-21(16)22-19-7-4-5-8-20(19)30(14-6-13-29(2)3)26(32)23(22)24(28-25)17-9-11-18(31)12-10-17/h4-5,7-12,15,31H,6,13-14H2,1-3H3,(H,27,28)
InChIKeyKVDYDOHDQIGGBS-UHFFFAOYSA-N
MW426.52 g/mol
LogP4.66
Rot. Bonds5

About 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one

8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (PubChem CID 136644096) has the molecular formula C26H26N4O2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.

Molecular Properties

Compound Name8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
PubChem CID136644096
Molecular FormulaC26H26N4O2
Molecular Weight426.52 g/mol
Exact Mass426.21
IUPAC Name8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one
SMILESCc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN(C)C)c4ccccc4c3c12
InChIInChI=1S/C26H26N4O2/c1-16-15-27-25-21(16)22-19-7-4-5-8-20(19)30(14-6-13-29(2)3)26(32)23(22)24(28-25)17-9-11-18(31)12-10-17/h4-5,7-12,15,31H,6,13-14H2,1-3H3,(H,27,28)
InChIKeyKVDYDOHDQIGGBS-UHFFFAOYSA-N
XLogP4.66
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The IUPAC name of 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one (CID 136644096) is 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one.
What is the SMILES notation for 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The canonical SMILES for 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is Cc1c[nH]c2nc(-c3ccc(O)cc3)c3c(=O)n(CCCN(C)C)c4ccccc4c3c12.
What is the InChIKey of 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
The InChIKey is KVDYDOHDQIGGBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O2/c1-16-15-27-25-21(16)22-19-7-4-5-8-20(19)30(14-6-13-29(2)3)26(32)23(22)24(28-25)17-9-11-18(31)12-10-17/h4-5,7-12,15,31H,6,13-14H2,1-3H3,(H,27,28).
What are the key properties of 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one?
8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one has a molecular weight of 426.52 g/mol, XLogP of 4.66, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(dimethylamino)propyl]-11-(4-hydroxyphenyl)-16-methyl-8,12,14-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(17),2,4,6,10,12,15-heptaen-9-one is sourced from PubChem (CID 136644096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).