2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide

C24H24N4O6 — CID 25210965

IUPAC2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide
SMILESCOc1cc2c(=O)n(CCN(C)CC(N)=O)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H24N4O6/c1-27(11-22(25)29)4-5-28-23-15-8-20-21(34-12-33-20)9-17(15)26-10-16(23)13-6-18(31-2)19(32-3)7-14(13)24(28)30/h6-10H,4-5,11-12H2,1-3H3,(H2,25,29)
InChIKeyJKFCYKIUKIPBBM-UHFFFAOYSA-N
MW464.48 g/mol
LogP1.87
Rot. Bonds7

About 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide

2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide (PubChem CID 25210965) has the molecular formula C24H24N4O6 and a molecular weight of 464.48 g/mol. Its IUPAC name is 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide.

Molecular Properties

Compound Name2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide
PubChem CID25210965
Molecular FormulaC24H24N4O6
Molecular Weight464.48 g/mol
Exact Mass464.17
IUPAC Name2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide
SMILESCOc1cc2c(=O)n(CCN(C)CC(N)=O)c3c4cc5c(cc4ncc3c2cc1OC)OCO5
InChIInChI=1S/C24H24N4O6/c1-27(11-22(25)29)4-5-28-23-15-8-20-21(34-12-33-20)9-17(15)26-10-16(23)13-6-18(31-2)19(32-3)7-14(13)24(28)30/h6-10H,4-5,11-12H2,1-3H3,(H2,25,29)
InChIKeyJKFCYKIUKIPBBM-UHFFFAOYSA-N
XLogP1.87
TPSA118.14 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.48
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide?
The IUPAC name of 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide (CID 25210965) is 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide.
What is the SMILES notation for 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide?
The canonical SMILES for 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide is COc1cc2c(=O)n(CCN(C)CC(N)=O)c3c4cc5c(cc4ncc3c2cc1OC)OCO5.
What is the InChIKey of 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide?
The InChIKey is JKFCYKIUKIPBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6/c1-27(11-22(25)29)4-5-28-23-15-8-20-21(34-12-33-20)9-17(15)26-10-16(23)13-6-18(31-2)19(32-3)7-14(13)24(28)30/h6-10H,4-5,11-12H2,1-3H3,(H2,25,29).
What are the key properties of 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide?
2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide has a molecular weight of 464.48 g/mol, XLogP of 1.87, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(16,17-dimethoxy-20-oxo-5,7-dioxa-11,21-diazapentacyclo[11.8.0.02,10.04,8.014,19]henicosa-1(13),2,4(8),9,11,14,16,18-octaen-21-yl)ethyl-methylamino]acetamide is sourced from PubChem (CID 25210965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).