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

C25H29N9O3 — CID 59291973

IUPACN'-[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
SMILESC[C@@H]1CCN(C(=O)N2CC(C#N)C2)C[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21
InChIInChI=1S/C25H29N9O3/c1-14-5-7-32(25(37)33-11-16(8-26)12-33)13-19(14)34-20-17-4-6-27-21(17)28-10-18(20)22(31-34)30-24(36)23(35)29-9-15-2-3-15/h4,6,10,14-16,19,31H,2-3,5,7,9,11-13H2,1H3,(H,29,35)(H,30,36)/t14-,19+/m1/s1
InChIKeyIAUDZGRVEYTFSC-KUHUBIRLSA-N
MW503.57 g/mol
LogP1.84
Rot. Bonds4

About 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

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 (PubChem CID 59291973) has the molecular formula C25H29N9O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[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
PubChem CID59291973
Molecular FormulaC25H29N9O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC NameN'-[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
SMILESC[C@@H]1CCN(C(=O)N2CC(C#N)C2)C[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21
InChIInChI=1S/C25H29N9O3/c1-14-5-7-32(25(37)33-11-16(8-26)12-33)13-19(14)34-20-17-4-6-27-21(17)28-10-18(20)22(31-34)30-24(36)23(35)29-9-15-2-3-15/h4,6,10,14-16,19,31H,2-3,5,7,9,11-13H2,1H3,(H,29,35)(H,30,36)/t14-,19+/m1/s1
InChIKeyIAUDZGRVEYTFSC-KUHUBIRLSA-N
XLogP1.84
TPSA152.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
(4-tert-butylcyclohexyl)-(4-methyl-3-pyrrolo[2,3-h][1,6]naphthyridin-1-ylpiperidin-1-yl)methanone
CID 141355615
1-[(3S,4S)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carbonyl]azetidine-3-carbonitrile
CID 58557589
1-[(4R)-3-[7H-cyclopenta[b]pyridin-4-yl(methyl)amino]-4-methylpiperidine-1-carbonyl]azetidine-3-carbonitrile
CID 143251821
N'-[[1-(3-cyano-2-pyridinyl)piperidin-4-yl]methyl]-N-ethyloxamide
CID 121107725
N'-(2-cyanophenyl)-N-[[1-(pyridine-4-carbonyl)piperidin-4-yl]methyl]oxamide
CID 71786297
3-[1-(3-cyanoazetidine-1-carbonyl)piperidin-4-yl]-3-phenylpropanoic acid
CID 167959356
N-[(2R)-1-(3-cyanoazetidin-1-yl)-1-oxopropan-2-yl]-2-[3-(cyclopropylmethylcarbamoyl)phenyl]-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 67386629
3-[(3R,4R)-1-(3,4-dihydropyrazole-2-carbonyl)-4-methylpiperidin-3-yl]-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-4-one;(2S,4S)-4-fluoro-1-[(3R,4R)-4-methyl-3-(4-oxo-3,5,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,6,8,11-tetraen-3-yl)piperidine-1-carbonyl]pyrrolidine-2-carbonitrile;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide;N'-[3-[(1S,3R)-5-hydroxy-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-methyloxamide;N'-[3-[(1S,3R)-5-hydroxy-1-methyl-2-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(4-methoxycyclohexyl)oxamide;N'-[3-[(5S,7R)-3-hydroxy-5-methyl-1-adamantyl]-3,4,7,8,10-pentazatricyclo[7.3.0.02,6]dodeca-1,5,7,9,11-pentaen-5-yl]-N-(2-methoxyethyl)oxamide
CID 159446619
N-[[1-(2-bromopyridine-4-carbonyl)piperidin-4-yl]methyl]acetamide
CID 103754890

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1CCN(C(=O)N2CC(C#N)C2)C[C@@H]1n1[nH]c(NC(=O)C(=O)NCC2CC2)c2cnc3nccc3c21.
What is the InChIKey of 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?
The InChIKey is IAUDZGRVEYTFSC-KUHUBIRLSA-N. The full InChI is InChI=1S/C25H29N9O3/c1-14-5-7-32(25(37)33-11-16(8-26)12-33)13-19(14)34-20-17-4-6-27-21(17)28-10-18(20)22(31-34)30-24(36)23(35)29-9-15-2-3-15/h4,6,10,14-16,19,31H,2-3,5,7,9,11-13H2,1H3,(H,29,35)(H,30,36)/t14-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 503.57 g/mol, XLogP of 1.84, 4 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-(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 is sourced from PubChem (CID 59291973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).