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

C20H26N6O3 — CID 59291881

IUPACN-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
SMILESCOCCNC(=O)C(=O)Nc1[nH]n([C@@H]2CCCC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C20H26N6O3/c1-12-5-3-4-6-15(12)26-16-13-7-8-21-17(13)23-11-14(16)18(25-26)24-20(28)19(27)22-9-10-29-2/h7-8,11-12,15,25H,3-6,9-10H2,1-2H3,(H,22,27)(H,24,28)/t12-,15-/m1/s1
InChIKeyXZMQELUCNSJDQF-IUODEOHRSA-N
MW398.47 g/mol
LogP2.36
Rot. Bonds5

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

N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (PubChem CID 59291881) has the molecular formula C20H26N6O3 and a molecular weight of 398.47 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide.

Molecular Properties

Compound NameN-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
PubChem CID59291881
Molecular FormulaC20H26N6O3
Molecular Weight398.47 g/mol
Exact Mass398.21
IUPAC NameN-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
SMILESCOCCNC(=O)C(=O)Nc1[nH]n([C@@H]2CCCC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C20H26N6O3/c1-12-5-3-4-6-15(12)26-16-13-7-8-21-17(13)23-11-14(16)18(25-26)24-20(28)19(27)22-9-10-29-2/h7-8,11-12,15,25H,3-6,9-10H2,1-2H3,(H,22,27)(H,24,28)/t12-,15-/m1/s1
InChIKeyXZMQELUCNSJDQF-IUODEOHRSA-N
XLogP2.36
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 ≤ 52.36
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'}

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

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The IUPAC name of N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (CID 59291881) is N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide.
What is the SMILES notation for N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The canonical SMILES for N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide is COCCNC(=O)C(=O)Nc1[nH]n([C@@H]2CCCC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The InChIKey is XZMQELUCNSJDQF-IUODEOHRSA-N. The full InChI is InChI=1S/C20H26N6O3/c1-12-5-3-4-6-15(12)26-16-13-7-8-21-17(13)23-11-14(16)18(25-26)24-20(28)19(27)22-9-10-29-2/h7-8,11-12,15,25H,3-6,9-10H2,1-2H3,(H,22,27)(H,24,28)/t12-,15-/m1/s1.
What are the key properties of N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide has a molecular weight of 398.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyethyl)-N'-[3-[(1R,2R)-2-methylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide is sourced from PubChem (CID 59291881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).