14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione

C22H18N2O3 — CID 71654033

IUPAC14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2c4ccccc4oc32)C1=O
InChIInChI=1S/C22H18N2O3/c1-23(2)10-11-24-21(25)15-8-5-7-14-19(15)17(22(24)26)12-16-13-6-3-4-9-18(13)27-20(14)16/h3-9,12H,10-11H2,1-2H3
InChIKeyIGQWFYGGKUUFDD-UHFFFAOYSA-N
MW358.40 g/mol
LogP3.90
Rot. Bonds3

About 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione

14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione (PubChem CID 71654033) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione.

Molecular Properties

Compound Name14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
PubChem CID71654033
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC Name14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione
SMILESCN(C)CCN1C(=O)c2cccc3c2c(cc2c4ccccc4oc32)C1=O
InChIInChI=1S/C22H18N2O3/c1-23(2)10-11-24-21(25)15-8-5-7-14-19(15)17(22(24)26)12-16-13-6-3-4-9-18(13)27-20(14)16/h3-9,12H,10-11H2,1-2H3
InChIKeyIGQWFYGGKUUFDD-UHFFFAOYSA-N
XLogP3.90
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The IUPAC name of 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione (CID 71654033) is 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione.
What is the SMILES notation for 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The canonical SMILES for 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione is CN(C)CCN1C(=O)c2cccc3c2c(cc2c4ccccc4oc32)C1=O.
What is the InChIKey of 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
The InChIKey is IGQWFYGGKUUFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c1-23(2)10-11-24-21(25)15-8-5-7-14-19(15)17(22(24)26)12-16-13-6-3-4-9-18(13)27-20(14)16/h3-9,12H,10-11H2,1-2H3.
What are the key properties of 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione?
14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione has a molecular weight of 358.40 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-[2-(dimethylamino)ethyl]-3-oxa-14-azapentacyclo[10.7.1.02,10.04,9.016,20]icosa-1,4,6,8,10,12(20),16,18-octaene-13,15-dione is sourced from PubChem (CID 71654033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).