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

C25H27N5O2 — CID 44624062

IUPAC3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide
SMILESCCN(CC)CCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIInChI=1S/C25H27N5O2/c1-3-29(4-2)13-12-22(31)26-16-9-10-21-19(15-16)25(32)30-14-11-18-17-7-5-6-8-20(17)27-23(18)24(30)28-21/h5-10,15,27H,3-4,11-14H2,1-2H3,(H,26,31)
InChIKeyXTKDYIOBJOQMHV-UHFFFAOYSA-N
MW429.52 g/mol
LogP3.77
Rot. Bonds6

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

3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide (PubChem CID 44624062) has the molecular formula C25H27N5O2 and a molecular weight of 429.52 g/mol. Its IUPAC name is 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide.

Molecular Properties

Compound Name3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide
PubChem CID44624062
Molecular FormulaC25H27N5O2
Molecular Weight429.52 g/mol
Exact Mass429.22
IUPAC Name3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide
SMILESCCN(CC)CCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12
InChIInChI=1S/C25H27N5O2/c1-3-29(4-2)13-12-22(31)26-16-9-10-21-19(15-16)25(32)30-14-11-18-17-7-5-6-8-20(17)27-23(18)24(30)28-21/h5-10,15,27H,3-4,11-14H2,1-2H3,(H,26,31)
InChIKeyXTKDYIOBJOQMHV-UHFFFAOYSA-N
XLogP3.77
TPSA83.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Rutaecarpine
CID 65752
Evodiamine
CID 442088
Rhetsinine
CID 99652
Olinone
CID 91668531
7,8-Dehydrorutaecarpine
CID 148756
Isoevodiamine
CID 151289
LY-344864
CID 5311097
Luotonin A
CID 10334120
Fumiquinazoline F
CID 10089772
3-(5-{[4-(Aminomethyl)piperidin-1-YL]methyl}-1H-indol-2-YL)quinolin-2(1H)-one
CID 10156987
Evodiamine, derivative of
CID 156372
R-(-)-evodiamine
CID 6971167

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide?
The IUPAC name of 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide (CID 44624062) is 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide.
What is the SMILES notation for 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide?
The canonical SMILES for 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide is CCN(CC)CCC(=O)Nc1ccc2nc3n(c(=O)c2c1)CCc1c-3[nH]c2ccccc12.
What is the InChIKey of 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide?
The InChIKey is XTKDYIOBJOQMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O2/c1-3-29(4-2)13-12-22(31)26-16-9-10-21-19(15-16)25(32)30-14-11-18-17-7-5-6-8-20(17)27-23(18)24(30)28-21/h5-10,15,27H,3-4,11-14H2,1-2H3,(H,26,31).
What are the key properties of 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide?
3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide has a molecular weight of 429.52 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-(14-oxo-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15(20),16,18-octaen-17-yl)propanamide is sourced from PubChem (CID 44624062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).