12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one

C24H24N2O5 — CID 166628163

IUPAC12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one
SMILESCOc1cc2ccc3c4ccc5c(c4c(=O)n(CCN(C)C)c3c2cc1OC)OCO5
InChIInChI=1S/C24H24N2O5/c1-25(2)9-10-26-22-16(6-5-14-11-19(28-3)20(29-4)12-17(14)22)15-7-8-18-23(31-13-30-18)21(15)24(26)27/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyBDHCEUJILQSZKZ-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.62
Rot. Bonds5

About 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one

12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one (PubChem CID 166628163) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one.

Molecular Properties

Compound Name12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one
PubChem CID166628163
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Name12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one
SMILESCOc1cc2ccc3c4ccc5c(c4c(=O)n(CCN(C)C)c3c2cc1OC)OCO5
InChIInChI=1S/C24H24N2O5/c1-25(2)9-10-26-22-16(6-5-14-11-19(28-3)20(29-4)12-17(14)22)15-7-8-18-23(31-13-30-18)21(15)24(26)27/h5-8,11-12H,9-10,13H2,1-4H3
InChIKeyBDHCEUJILQSZKZ-UHFFFAOYSA-N
XLogP3.62
TPSA62.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one?
The IUPAC name of 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one (CID 166628163) is 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one.
What is the SMILES notation for 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one?
The canonical SMILES for 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one is COc1cc2ccc3c4ccc5c(c4c(=O)n(CCN(C)C)c3c2cc1OC)OCO5.
What is the InChIKey of 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one?
The InChIKey is BDHCEUJILQSZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-25(2)9-10-26-22-16(6-5-14-11-19(28-3)20(29-4)12-17(14)22)15-7-8-18-23(31-13-30-18)21(15)24(26)27/h5-8,11-12H,9-10,13H2,1-4H3.
What are the key properties of 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one?
12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one has a molecular weight of 420.47 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-(dimethylamino)ethyl]-16,17-dimethoxy-6,8-dioxa-12-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosa-1(13),2(10),3,5(9),14,16,18,20-octaen-11-one is sourced from PubChem (CID 166628163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).