N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide

C22H28N8O3 — CID 68592891

IUPACN-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
SMILESCNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N3CCCC3)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C22H28N8O3/c1-13-6-10-29(22(33)28-8-3-4-9-28)12-16(13)30-17-14-5-7-24-18(14)25-11-15(17)19(27-30)26-21(32)20(31)23-2/h5,7,11,13,16,27H,3-4,6,8-10,12H2,1-2H3,(H,23,31)(H,26,32)/t13-,16+/m1/s1
InChIKeyWOKOOKZNAOAOSW-CJNGLKHVSA-N
MW452.52 g/mol
LogP1.70
Rot. Bonds2

About N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide

N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (PubChem CID 68592891) has the molecular formula C22H28N8O3 and a molecular weight of 452.52 g/mol. Its IUPAC name is N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide.

Molecular Properties

Compound NameN-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
PubChem CID68592891
Molecular FormulaC22H28N8O3
Molecular Weight452.52 g/mol
Exact Mass452.23
IUPAC NameN-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
SMILESCNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N3CCCC3)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C22H28N8O3/c1-13-6-10-29(22(33)28-8-3-4-9-28)12-16(13)30-17-14-5-7-24-18(14)25-11-15(17)19(27-30)26-21(32)20(31)23-2/h5,7,11,13,16,27H,3-4,6,8-10,12H2,1-2H3,(H,23,31)(H,26,32)/t13-,16+/m1/s1
InChIKeyWOKOOKZNAOAOSW-CJNGLKHVSA-N
XLogP1.70
TPSA128.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

N'-[3-[(3R,4R)-1-(3-cyanoazetidine-1-carbonyl)-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(cyclopropylmethyl)oxamide
CID 59291973
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
(4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone
CID 141355615
N'-[3-[(1R,3S)-5-hydroxy-2-adamantyl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
CID 23725347
3-[(3S,4S)-4-methyl-1-(4-nitrosopiperidine-1-carbonyl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one
CID 90936932
2-methoxyethyl 4-[methyl-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138595369
azetidin-1-yl-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557367
3-[(3S,4R)-1-ethyl-3-fluoropiperidin-4-yl]-3,4,5,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaene
CID 58395556
azetidin-1-yl-(3-methylpyrrolidin-1-yl)methanone
CID 166738845
1-[4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carbonyl]piperidine-4-carboxylic acid
CID 22282931
[3-(methylamino)piperidin-1-yl]-[1-(pyrrolidine-1-carbonyl)piperidin-4-yl]methanone;hydrochloride
CID 119491186
(3S,4R)-3-imidazol-1-yl-4-methyl-N-quinolin-8-ylpiperidine-1-carboxamide
CID 97224827

Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-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-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (CID 68592891) is N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-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-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-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-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide is CNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N3CCCC3)CC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
The InChIKey is WOKOOKZNAOAOSW-CJNGLKHVSA-N. The full InChI is InChI=1S/C22H28N8O3/c1-13-6-10-29(22(33)28-8-3-4-9-28)12-16(13)30-17-14-5-7-24-18(14)25-11-15(17)19(27-30)26-21(32)20(31)23-2/h5,7,11,13,16,27H,3-4,6,8-10,12H2,1-2H3,(H,23,31)(H,26,32)/t13-,16+/m1/s1.
What are the key properties of N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide?
N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-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 452.52 g/mol, XLogP of 1.70, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[3-[(3R,4R)-4-methyl-1-(pyrrolidine-1-carbonyl)piperidin-3-yl]-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 68592891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).