N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide

C24H20IN5O2 — CID 22695925

IUPACN-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide
SMILESO=C(NC1CCCCC1)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(I)ccc12
InChIInChI=1S/C24H20IN5O2/c25-13-10-11-18-15(12-13)23(31)29-21-19(24(32)26-14-6-2-1-3-7-14)20-22(30(18)21)28-17-9-5-4-8-16(17)27-20/h4-5,8-12,14H,1-3,6-7H2,(H,26,32)(H,29,31)
InChIKeyDBAPLOPVPXSSEM-UHFFFAOYSA-N
MW537.36 g/mol
LogP4.54
Rot. Bonds2

About N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide

N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide (PubChem CID 22695925) has the molecular formula C24H20IN5O2 and a molecular weight of 537.36 g/mol. Its IUPAC name is N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide
PubChem CID22695925
Molecular FormulaC24H20IN5O2
Molecular Weight537.36 g/mol
Exact Mass537.07
IUPAC NameN-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide
SMILESO=C(NC1CCCCC1)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(I)ccc12
InChIInChI=1S/C24H20IN5O2/c25-13-10-11-18-15(12-13)23(31)29-21-19(24(32)26-14-6-2-1-3-7-14)20-22(30(18)21)28-17-9-5-4-8-16(17)27-20/h4-5,8-12,14H,1-3,6-7H2,(H,26,32)(H,29,31)
InChIKeyDBAPLOPVPXSSEM-UHFFFAOYSA-N
XLogP4.54
TPSA92.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.36
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide with MolForge

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Related Compounds

N-cyclohexyl-5,6-dimethyl-8-oxo-4-thia-2,9,13,20-tetrazapentacyclo[10.8.0.02,10.03,7.014,19]icosa-1(20),3(7),5,10,12,14,16,18-octaene-11-carboxamide
CID 22695929
N-cyclohexyl-2-[(6-iodo-4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
CID 135509326
benzyl 5,6-dimethoxy-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3,5,7,11,13,15,17,19-nonaene-12-carboxylate
CID 22695913
N-cyclooctyl-4-oxo-[1,3]thiazino[3,2-a]benzimidazole-2-carboxamide
CID 46326113
2-amino-N-cyclohexyl-1-[(E)-(4-fluorophenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 6888871
2-amino-N-cyclohexyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135629332
2-amino-N-cyclohexyl-1-[(3,4-dihydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1402098
N-cyclohexyl-19-oxo-1,11-diazapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8,10,12(20),13,15,17-nonaene-10-carboxamide
CID 71480454
N-cyclooctylquinoxaline-2-carboxamide
CID 22136387
2-amino-N-cyclopentyl-1-[2-(4-methoxyphenyl)ethyl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 3770985
2-amino-N-cyclopentyl-1-[(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 1401099
2-amino-N-cyclopentyl-1-[(E)-(2-hydroxyphenyl)methylideneamino]pyrrolo[3,2-b]quinoxaline-3-carboxamide
CID 135649186

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide?
The IUPAC name of N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide (CID 22695925) is N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide.
What is the SMILES notation for N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide?
The canonical SMILES for N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide is O=C(NC1CCCCC1)c1c2nc3ccccc3nc2n2c1[nH]c(=O)c1cc(I)ccc12.
What is the InChIKey of N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide?
The InChIKey is DBAPLOPVPXSSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20IN5O2/c25-13-10-11-18-15(12-13)23(31)29-21-19(24(32)26-14-6-2-1-3-7-14)20-22(30(18)21)28-17-9-5-4-8-16(17)27-20/h4-5,8-12,14H,1-3,6-7H2,(H,26,32)(H,29,31).
What are the key properties of N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide?
N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide has a molecular weight of 537.36 g/mol, XLogP of 4.54, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-6-iodo-9-oxo-2,10,14,21-tetrazapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),3(8),4,6,11,13,15,17,19-nonaene-12-carboxamide is sourced from PubChem (CID 22695925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).