2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide

C24H23N5O2 — CID 46192315

IUPAC2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide
SMILESCCN(CC)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIInChI=1S/C24H23N5O2/c1-3-28(4-2)14-21(30)25-15-9-10-20-18(13-15)24(31)29-12-11-17-16-7-5-6-8-19(16)26-22(17)23(29)27-20/h5-13,26H,3-4,14H2,1-2H3,(H,25,30)
InChIKeyOXBFBPQXYBLXFZ-UHFFFAOYSA-N
MW413.48 g/mol
LogP3.76
Rot. Bonds5

About 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide

2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide (PubChem CID 46192315) has the molecular formula C24H23N5O2 and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide.

Molecular Properties

Compound Name2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide
PubChem CID46192315
Molecular FormulaC24H23N5O2
Molecular Weight413.48 g/mol
Exact Mass413.19
IUPAC Name2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide
SMILESCCN(CC)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1
InChIInChI=1S/C24H23N5O2/c1-3-28(4-2)14-21(30)25-15-9-10-20-18(13-15)24(31)29-12-11-17-16-7-5-6-8-19(16)26-22(17)23(29)27-20/h5-13,26H,3-4,14H2,1-2H3,(H,25,30)
InChIKeyOXBFBPQXYBLXFZ-UHFFFAOYSA-N
XLogP3.76
TPSA82.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide?
The IUPAC name of 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide (CID 46192315) is 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide.
What is the SMILES notation for 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide?
The canonical SMILES for 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide is CCN(CC)CC(=O)Nc1ccc2nc3c4[nH]c5ccccc5c4ccn3c(=O)c2c1.
What is the InChIKey of 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide?
The InChIKey is OXBFBPQXYBLXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2/c1-3-28(4-2)14-21(30)25-15-9-10-20-18(13-15)24(31)29-12-11-17-16-7-5-6-8-19(16)26-22(17)23(29)27-20/h5-13,26H,3-4,14H2,1-2H3,(H,25,30).
What are the key properties of 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide?
2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide has a molecular weight of 413.48 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,11,15(20),16,18-nonaen-17-yl)acetamide is sourced from PubChem (CID 46192315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).