20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile

C23H19N3O4 — CID 71544868

IUPAC20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile
SMILESCN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3
InChIInChI=1S/C23H19N3O4/c1-25(2)6-3-7-26-21-15-9-18-19(30-12-29-18)10-16(15)22(27)20(21)14-5-4-13(11-24)8-17(14)23(26)28/h4-5,8-10H,3,6-7,12H2,1-2H3
InChIKeyUTINZRHWKIEEPU-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.76
Rot. Bonds4

About 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile

20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile (PubChem CID 71544868) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile.

Molecular Properties

Compound Name20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile
PubChem CID71544868
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile
SMILESCN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3
InChIInChI=1S/C23H19N3O4/c1-25(2)6-3-7-26-21-15-9-18-19(30-12-29-18)10-16(15)22(27)20(21)14-5-4-13(11-24)8-17(14)23(26)28/h4-5,8-10H,3,6-7,12H2,1-2H3
InChIKeyUTINZRHWKIEEPU-UHFFFAOYSA-N
XLogP2.76
TPSA84.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_phenone_A(11)', 'substructure': 'N/A'}

Analyze 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile?
The IUPAC name of 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile (CID 71544868) is 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile.
What is the SMILES notation for 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile?
The canonical SMILES for 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile is CN(C)CCCn1c2c(c3ccc(C#N)cc3c1=O)C(=O)c1cc3c(cc1-2)OCO3.
What is the InChIKey of 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile?
The InChIKey is UTINZRHWKIEEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-25(2)6-3-7-26-21-15-9-18-19(30-12-29-18)10-16(15)22(27)20(21)14-5-4-13(11-24)8-17(14)23(26)28/h4-5,8-10H,3,6-7,12H2,1-2H3.
What are the key properties of 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile?
20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile has a molecular weight of 401.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[3-(dimethylamino)propyl]-11,19-dioxo-5,7-dioxa-20-azapentacyclo[10.8.0.02,10.04,8.013,18]icosa-1(12),2,4(8),9,13(18),14,16-heptaene-16-carbonitrile is sourced from PubChem (CID 71544868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).