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

C22H26N8O4 — CID 59291889

IUPACN'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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([C@H]2CN(C(=O)CC#N)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C22H26N8O4/c1-13-5-9-29(17(31)3-6-23)12-16(13)30-18-14-4-7-24-19(14)26-11-15(18)20(28-30)27-22(33)21(32)25-8-10-34-2/h4,7,11,13,16,28H,3,5,8-10,12H2,1-2H3,(H,25,32)(H,27,33)/t13-,16+/m1/s1
InChIKeyINUBQIOAFQKKMX-CJNGLKHVSA-N
MW466.50 g/mol
LogP0.94
Rot. Bonds6

About N'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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 59291889) has the molecular formula C22H26N8O4 and a molecular weight of 466.50 g/mol. Its IUPAC name is N'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
PubChem CID59291889
Molecular FormulaC22H26N8O4
Molecular Weight466.50 g/mol
Exact Mass466.21
IUPAC NameN'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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([C@H]2CN(C(=O)CC#N)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C22H26N8O4/c1-13-5-9-29(17(31)3-6-23)12-16(13)30-18-14-4-7-24-19(14)26-11-15(18)20(28-30)27-22(33)21(32)25-8-10-34-2/h4,7,11,13,16,28H,3,5,8-10,12H2,1-2H3,(H,25,32)(H,27,33)/t13-,16+/m1/s1
InChIKeyINUBQIOAFQKKMX-CJNGLKHVSA-N
XLogP0.94
TPSA158.03 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide (CID 59291889) is N'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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([C@H]2CN(C(=O)CC#N)CC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of N'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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 INUBQIOAFQKKMX-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H26N8O4/c1-13-5-9-29(17(31)3-6-23)12-16(13)30-18-14-4-7-24-19(14)26-11-15(18)20(28-30)27-22(33)21(32)25-8-10-34-2/h4,7,11,13,16,28H,3,5,8-10,12H2,1-2H3,(H,25,32)(H,27,33)/t13-,16+/m1/s1.
What are the key properties of N'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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 466.50 g/mol, XLogP of 0.94, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3R,4R)-1-(2-cyanoacetyl)-4-methylpiperidin-3-yl]-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 59291889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).