7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one

C19H26N4O3 — CID 86299717

IUPAC7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
SMILESCN(C)CCN1CCCCCCOc2cc(ccn2)-c2nc(co2)C1=O
InChIInChI=1S/C19H26N4O3/c1-22(2)10-11-23-9-5-3-4-6-12-25-17-13-15(7-8-20-17)18-21-16(14-26-18)19(23)24/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyUZLFCXJAKLQIIJ-UHFFFAOYSA-N
MW358.44 g/mol
LogP2.69
Rot. Bonds3

About 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one

7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one (PubChem CID 86299717) has the molecular formula C19H26N4O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one.

Molecular Properties

Compound Name7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
PubChem CID86299717
Molecular FormulaC19H26N4O3
Molecular Weight358.44 g/mol
Exact Mass358.20
IUPAC Name7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one
SMILESCN(C)CCN1CCCCCCOc2cc(ccn2)-c2nc(co2)C1=O
InChIInChI=1S/C19H26N4O3/c1-22(2)10-11-23-9-5-3-4-6-12-25-17-13-15(7-8-20-17)18-21-16(14-26-18)19(23)24/h7-8,13-14H,3-6,9-12H2,1-2H3
InChIKeyUZLFCXJAKLQIIJ-UHFFFAOYSA-N
XLogP2.69
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
The IUPAC name of 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one (CID 86299717) is 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one.
What is the SMILES notation for 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
The canonical SMILES for 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one is CN(C)CCN1CCCCCCOc2cc(ccn2)-c2nc(co2)C1=O.
What is the InChIKey of 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
The InChIKey is UZLFCXJAKLQIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3/c1-22(2)10-11-23-9-5-3-4-6-12-25-17-13-15(7-8-20-17)18-21-16(14-26-18)19(23)24/h7-8,13-14H,3-6,9-12H2,1-2H3.
What are the key properties of 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one?
7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one has a molecular weight of 358.44 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(dimethylamino)ethyl]-3,14-dioxa-7,16,20-triazatricyclo[13.3.1.12,5]icosa-1(19),2(20),4,15,17-pentaen-6-one is sourced from PubChem (CID 86299717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).