18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

C23H26N6O — CID 135471595

IUPAC18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILESCCN(CC)CCNc1cc2nc3n(c(=O)c2cn1)CCc1c-3[nH]c2ccccc12
InChIInChI=1S/C23H26N6O/c1-3-28(4-2)12-10-24-20-13-19-17(14-25-20)23(30)29-11-9-16-15-7-5-6-8-18(15)26-21(16)22(29)27-19/h5-8,13-14,26H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyFWEXWRKKFBVEOQ-UHFFFAOYSA-N
MW402.50 g/mol
LogP3.25
Rot. Bonds6

About 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one (PubChem CID 135471595) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one.

Molecular Properties

Compound Name18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
PubChem CID135471595
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
SMILESCCN(CC)CCNc1cc2nc3n(c(=O)c2cn1)CCc1c-3[nH]c2ccccc12
InChIInChI=1S/C23H26N6O/c1-3-28(4-2)12-10-24-20-13-19-17(14-25-20)23(30)29-11-9-16-15-7-5-6-8-18(15)26-21(16)22(29)27-19/h5-8,13-14,26H,3-4,9-12H2,1-2H3,(H,24,25)
InChIKeyFWEXWRKKFBVEOQ-UHFFFAOYSA-N
XLogP3.25
TPSA78.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one with MolForge

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Related Compounds

(4E,5E)-4,5-di(ethylidene)-3,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,11,13,15-pentaen-6-one
CID 167237946
6-hydroxy-3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4(9),5,7,15,17,19-octaen-14-one
CID 136734737
4-acetyl-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)benzenesulfonamide
CID 155536654
4-methoxy-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)benzenesulfonamide
CID 155568389
N-[5-(1H-benzimidazol-2-yl)-2-pyridinyl]-N',N'-diethylethane-1,2-diamine
CID 141029620
3,12,13,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 13435123
17-[2-[2-[2-[(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methylamino]ethoxy]ethoxy]ethoxy]-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-14-one
CID 155549411
19-[(1R)-1-methoxyethyl]-3,13,17-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one
CID 100931764
6-methyl-9-oxo-7-oxa-10,20-diazapentacyclo[11.7.0.02,10.04,8.014,19]icosa-1(13),2,4(8),5,14,16,18-heptaene-5-carbaldehyde
CID 71545910
N-(1-chloroisoquinolin-3-yl)-N',N'-diethylethane-1,2-diamine
CID 133381320
N',N'-diethyl-N-(2,3,4,9-tetrahydro-1H-carbazol-1-yl)ethane-1,2-diamine
CID 65333850
N',N'-diethyl-N-quinolin-2-ylethane-1,2-diamine
CID 29034391

Frequently Asked Questions

What is the IUPAC name of 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The IUPAC name of 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one (CID 135471595) is 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one.
What is the SMILES notation for 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The canonical SMILES for 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one is CCN(CC)CCNc1cc2nc3n(c(=O)c2cn1)CCc1c-3[nH]c2ccccc12.
What is the InChIKey of 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
The InChIKey is FWEXWRKKFBVEOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-3-28(4-2)12-10-24-20-13-19-17(14-25-20)23(30)29-11-9-16-15-7-5-6-8-18(15)26-21(16)22(29)27-19/h5-8,13-14,26H,3-4,9-12H2,1-2H3,(H,24,25).
What are the key properties of 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one?
18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one has a molecular weight of 402.50 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 18-[2-(diethylamino)ethylamino]-3,13,17,21-tetrazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one is sourced from PubChem (CID 135471595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).