11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one

C20H20N4O — CID 118731445

IUPAC11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one
SMILESCN(C)CCCn1c2cc(=O)c3ccccc3c-2nc2cccnc21
InChIInChI=1S/C20H20N4O/c1-23(2)11-6-12-24-17-13-18(25)14-7-3-4-8-15(14)19(17)22-16-9-5-10-21-20(16)24/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyBCCJYJLLBKSSBU-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.00
Rot. Bonds4

About 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one

11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one (PubChem CID 118731445) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one.

Molecular Properties

Compound Name11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one
PubChem CID118731445
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC Name11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one
SMILESCN(C)CCCn1c2cc(=O)c3ccccc3c-2nc2cccnc21
InChIInChI=1S/C20H20N4O/c1-23(2)11-6-12-24-17-13-18(25)14-7-3-4-8-15(14)19(17)22-16-9-5-10-21-20(16)24/h3-5,7-10,13H,6,11-12H2,1-2H3
InChIKeyBCCJYJLLBKSSBU-UHFFFAOYSA-N
XLogP3.00
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one with MolForge

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Related Compounds

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N11-Ethyl-N5-methyl-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
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N5,N11-Diethyl-5,11-dihydro-6H-pyrido(2,3-b)(1,4)benzodiazepin-6-one
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CID 470725
2-Ethyl-9-methyl-13-(3-phenylpropyl)-2,4,9,15-tetraazatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-10-one
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Frequently Asked Questions

What is the IUPAC name of 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one?
The IUPAC name of 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one (CID 118731445) is 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one.
What is the SMILES notation for 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one?
The canonical SMILES for 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one is CN(C)CCCn1c2cc(=O)c3ccccc3c-2nc2cccnc21.
What is the InChIKey of 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one?
The InChIKey is BCCJYJLLBKSSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-23(2)11-6-12-24-17-13-18(25)14-7-3-4-8-15(14)19(17)22-16-9-5-10-21-20(16)24/h3-5,7-10,13H,6,11-12H2,1-2H3.
What are the key properties of 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one?
11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one has a molecular weight of 332.41 g/mol, XLogP of 3.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[3-(dimethylamino)propyl]-11,13,18-triazatetracyclo[8.8.0.02,7.012,17]octadeca-1(18),2,4,6,9,12(17),13,15-octaen-8-one is sourced from PubChem (CID 118731445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).