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

C21H28N6O3 — CID 59291954

IUPACN'-[3-[(1S,2R)-2-ethylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
SMILESCC[C@@H]1CCCC[C@@H]1n1[nH]c(NC(=O)C(=O)NCCOC)c2cnc3nccc3c21
InChIInChI=1S/C21H28N6O3/c1-3-13-6-4-5-7-16(13)27-17-14-8-9-22-18(14)24-12-15(17)19(26-27)25-21(29)20(28)23-10-11-30-2/h8-9,12-13,16,26H,3-7,10-11H2,1-2H3,(H,23,28)(H,25,29)/t13-,16+/m1/s1
InChIKeyFCLANNZTXCCDFX-CJNGLKHVSA-N
MW412.49 g/mol
LogP2.76
Rot. Bonds6

About N'-[3-[(1S,2R)-2-ethylcyclohexyl]-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-[(1S,2R)-2-ethylcyclohexyl]-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 59291954) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is N'-[3-[(1S,2R)-2-ethylcyclohexyl]-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-[(1S,2R)-2-ethylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
PubChem CID59291954
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC NameN'-[3-[(1S,2R)-2-ethylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
SMILESCC[C@@H]1CCCC[C@@H]1n1[nH]c(NC(=O)C(=O)NCCOC)c2cnc3nccc3c21
InChIInChI=1S/C21H28N6O3/c1-3-13-6-4-5-7-16(13)27-17-14-8-9-22-18(14)24-12-15(17)19(26-27)25-21(29)20(28)23-10-11-30-2/h8-9,12-13,16,26H,3-7,10-11H2,1-2H3,(H,23,28)(H,25,29)/t13-,16+/m1/s1
InChIKeyFCLANNZTXCCDFX-CJNGLKHVSA-N
XLogP2.76
TPSA113.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.76
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-[(1S,2R)-2-ethylcyclohexyl]-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-[(1S,2R)-2-ethylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide (CID 59291954) is N'-[3-[(1S,2R)-2-ethylcyclohexyl]-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-[(1S,2R)-2-ethylcyclohexyl]-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-[(1S,2R)-2-ethylcyclohexyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide is CC[C@@H]1CCCC[C@@H]1n1[nH]c(NC(=O)C(=O)NCCOC)c2cnc3nccc3c21.
What is the InChIKey of N'-[3-[(1S,2R)-2-ethylcyclohexyl]-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 FCLANNZTXCCDFX-CJNGLKHVSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-3-13-6-4-5-7-16(13)27-17-14-8-9-22-18(14)24-12-15(17)19(26-27)25-21(29)20(28)23-10-11-30-2/h8-9,12-13,16,26H,3-7,10-11H2,1-2H3,(H,23,28)(H,25,29)/t13-,16+/m1/s1.
What are the key properties of N'-[3-[(1S,2R)-2-ethylcyclohexyl]-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-[(1S,2R)-2-ethylcyclohexyl]-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 412.49 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(1S,2R)-2-ethylcyclohexyl]-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 59291954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).