4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde

C25H23N3O6 — CID 10253746

IUPAC4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde
SMILESCN(C)CCn1c(=O)c2c3cc(OCCO)ccc3c3c(oc4ccccc4n3C=O)c2c1=O
InChIInChI=1S/C25H23N3O6/c1-26(2)9-10-27-24(31)20-17-13-15(33-12-11-29)7-8-16(17)22-23(21(20)25(27)32)34-19-6-4-3-5-18(19)28(22)14-30/h3-8,13-14,29H,9-12H2,1-2H3
InChIKeyXASXOZZLFQXNAO-UHFFFAOYSA-N
MW461.47 g/mol
LogP2.19
Rot. Bonds7

About 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde

4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde (PubChem CID 10253746) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde
PubChem CID10253746
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde
SMILESCN(C)CCn1c(=O)c2c3cc(OCCO)ccc3c3c(oc4ccccc4n3C=O)c2c1=O
InChIInChI=1S/C25H23N3O6/c1-26(2)9-10-27-24(31)20-17-13-15(33-12-11-29)7-8-16(17)22-23(21(20)25(27)32)34-19-6-4-3-5-18(19)28(22)14-30/h3-8,13-14,29H,9-12H2,1-2H3
InChIKeyXASXOZZLFQXNAO-UHFFFAOYSA-N
XLogP2.19
TPSA106.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde?
The IUPAC name of 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde (CID 10253746) is 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde.
What is the SMILES notation for 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde?
The canonical SMILES for 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde is CN(C)CCn1c(=O)c2c3cc(OCCO)ccc3c3c(oc4ccccc4n3C=O)c2c1=O.
What is the InChIKey of 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde?
The InChIKey is XASXOZZLFQXNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-26(2)9-10-27-24(31)20-17-13-15(33-12-11-29)7-8-16(17)22-23(21(20)25(27)32)34-19-6-4-3-5-18(19)28(22)14-30/h3-8,13-14,29H,9-12H2,1-2H3.
What are the key properties of 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde?
4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde has a molecular weight of 461.47 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethyl]-9-(2-hydroxyethoxy)-3,5-dioxo-21-oxa-4,14-diazapentacyclo[11.8.0.02,6.07,12.015,20]henicosa-1(13),2(6),7(12),8,10,15,17,19-octaene-14-carbaldehyde is sourced from PubChem (CID 10253746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).