N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide

C20H26N6O3 — CID 59291962

IUPACN'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)Nc1[nH]n(C2CCCCCC2)c2c1cnc1nccc12
InChIInChI=1S/C20H26N6O3/c1-29-11-10-22-19(27)20(28)24-18-15-12-23-17-14(8-9-21-17)16(15)26(25-18)13-6-4-2-3-5-7-13/h8-9,12-13,25H,2-7,10-11H2,1H3,(H,22,27)(H,24,28)
InChIKeyJRSIIMCCKZEBCP-UHFFFAOYSA-N
MW398.47 g/mol
LogP2.51
Rot. Bonds5

About N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide

N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide (PubChem CID 59291962) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide.

Molecular Properties

Compound NameN'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide
PubChem CID59291962
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide
SMILESCOCCNC(=O)C(=O)Nc1[nH]n(C2CCCCCC2)c2c1cnc1nccc12
InChIInChI=1S/C20H26N6O3/c1-29-11-10-22-19(27)20(28)24-18-15-12-23-17-14(8-9-21-17)16(15)26(25-18)13-6-4-2-3-5-7-13/h8-9,12-13,25H,2-7,10-11H2,1H3,(H,22,27)(H,24,28)
InChIKeyJRSIIMCCKZEBCP-UHFFFAOYSA-N
XLogP2.51
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 52.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide?
The IUPAC name of N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide (CID 59291962) is N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide.
What is the SMILES notation for N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide?
The canonical SMILES for N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide is COCCNC(=O)C(=O)Nc1[nH]n(C2CCCCCC2)c2c1cnc1nccc12.
What is the InChIKey of N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide?
The InChIKey is JRSIIMCCKZEBCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-29-11-10-22-19(27)20(28)24-18-15-12-23-17-14(8-9-21-17)16(15)26(25-18)13-6-4-2-3-5-7-13/h8-9,12-13,25H,2-7,10-11H2,1H3,(H,22,27)(H,24,28).
What are the key properties of N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide?
N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide has a molecular weight of 398.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-cycloheptyl-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl)-N-(2-methoxyethyl)oxamide is sourced from PubChem (CID 59291962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).