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

C21H25N9O3 — CID 59291971

IUPACN'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide
SMILESCNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N(C)CC#N)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C21H25N9O3/c1-12-5-8-29(21(33)28(3)9-6-22)11-15(12)30-16-13-4-7-24-17(13)25-10-14(16)18(27-30)26-20(32)19(31)23-2/h4,7,10,12,15,27H,5,8-9,11H2,1-3H3,(H,23,31)(H,26,32)/t12-,15+/m1/s1
InChIKeyKGLWMMVLPNGSAP-DOMZBBRYSA-N
MW451.49 g/mol
LogP1.06
Rot. Bonds3

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

N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide (PubChem CID 59291971) has the molecular formula C21H25N9O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide.

Molecular Properties

Compound NameN'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide
PubChem CID59291971
Molecular FormulaC21H25N9O3
Molecular Weight451.49 g/mol
Exact Mass451.21
IUPAC NameN'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide
SMILESCNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N(C)CC#N)CC[C@H]2C)c2c1cnc1nccc12
InChIInChI=1S/C21H25N9O3/c1-12-5-8-29(21(33)28(3)9-6-22)11-15(12)30-16-13-4-7-24-17(13)25-10-14(16)18(27-30)26-20(32)19(31)23-2/h4,7,10,12,15,27H,5,8-9,11H2,1-3H3,(H,23,31)(H,26,32)/t12-,15+/m1/s1
InChIKeyKGLWMMVLPNGSAP-DOMZBBRYSA-N
XLogP1.06
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide?
The IUPAC name of N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide (CID 59291971) is N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide.
What is the SMILES notation for N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide?
The canonical SMILES for N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide is CNC(=O)C(=O)Nc1[nH]n([C@H]2CN(C(=O)N(C)CC#N)CC[C@H]2C)c2c1cnc1nccc12.
What is the InChIKey of N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide?
The InChIKey is KGLWMMVLPNGSAP-DOMZBBRYSA-N. The full InChI is InChI=1S/C21H25N9O3/c1-12-5-8-29(21(33)28(3)9-6-22)11-15(12)30-16-13-4-7-24-17(13)25-10-14(16)18(27-30)26-20(32)19(31)23-2/h4,7,10,12,15,27H,5,8-9,11H2,1-3H3,(H,23,31)(H,26,32)/t12-,15+/m1/s1.
What are the key properties of N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide?
N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide has a molecular weight of 451.49 g/mol, XLogP of 1.06, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-[(3R,4R)-1-[cyanomethyl(methyl)carbamoyl]-4-methylpiperidin-3-yl]-3,4,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide is sourced from PubChem (CID 59291971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).