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

C17H21N7O2 — CID 59291915

IUPACN-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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]2CNCC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C17H21N7O2/c1-9-3-5-19-8-12(9)24-13-10-4-6-20-14(10)21-7-11(13)15(23-24)22-17(26)16(25)18-2/h4,6-7,9,12,19,23H,3,5,8H2,1-2H3,(H,18,25)(H,22,26)/t9-,12+/m1/s1
InChIKeyQNBVRAYDMYERSE-SKDRFNHKSA-N
MW355.40 g/mol
LogP0.77
Rot. Bonds2

About N-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (PubChem CID 59291915) has the molecular formula C17H21N7O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is N-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide
PubChem CID59291915
Molecular FormulaC17H21N7O2
Molecular Weight355.40 g/mol
Exact Mass355.18
IUPAC NameN-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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]2CNCC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C17H21N7O2/c1-9-3-5-19-8-12(9)24-13-10-4-6-20-14(10)21-7-11(13)15(23-24)22-17(26)16(25)18-2/h4,6-7,9,12,19,23H,3,5,8H2,1-2H3,(H,18,25)(H,22,26)/t9-,12+/m1/s1
InChIKeyQNBVRAYDMYERSE-SKDRFNHKSA-N
XLogP0.77
TPSA116.73 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]oxamide (CID 59291915) is N-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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-methylpiperidin-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-methylpiperidin-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]2CNCC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of N-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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 QNBVRAYDMYERSE-SKDRFNHKSA-N. The full InChI is InChI=1S/C17H21N7O2/c1-9-3-5-19-8-12(9)24-13-10-4-6-20-14(10)21-7-11(13)15(23-24)22-17(26)16(25)18-2/h4,6-7,9,12,19,23H,3,5,8H2,1-2H3,(H,18,25)(H,22,26)/t9-,12+/m1/s1.
What are the key properties of N-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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-methylpiperidin-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 355.40 g/mol, XLogP of 0.77, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N'-[3-[(3R,4R)-4-methylpiperidin-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 59291915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).