4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

C26H32N6O2 — CID 137281949

IUPAC4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCc1cc(/N=C(\N)c2c(N[C@H]3CCCCC[C@@H]3C#N)cc[nH]c2=O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C26H32N6O2/c1-17-15-19(9-10-20(17)26(34)32-13-5-6-14-32)30-24(28)23-22(11-12-29-25(23)33)31-21-8-4-2-3-7-18(21)16-27/h9-12,15,18,21H,2-8,13-14H2,1H3,(H2,28,30)(H2,29,31,33)/t18-,21+/m1/s1
InChIKeyUEHXTLAGNVVSNR-NQIIRXRSSA-N
MW460.58 g/mol
LogP3.84
Rot. Bonds5

About 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide

4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (PubChem CID 137281949) has the molecular formula C26H32N6O2 and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound Name4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
PubChem CID137281949
Molecular FormulaC26H32N6O2
Molecular Weight460.58 g/mol
Exact Mass460.26
IUPAC Name4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
SMILESCc1cc(/N=C(\N)c2c(N[C@H]3CCCCC[C@@H]3C#N)cc[nH]c2=O)ccc1C(=O)N1CCCC1
InChIInChI=1S/C26H32N6O2/c1-17-15-19(9-10-20(17)26(34)32-13-5-6-14-32)30-24(28)23-22(11-12-29-25(23)33)31-21-8-4-2-3-7-18(21)16-27/h9-12,15,18,21H,2-8,13-14H2,1H3,(H2,28,30)(H2,29,31,33)/t18-,21+/m1/s1
InChIKeyUEHXTLAGNVVSNR-NQIIRXRSSA-N
XLogP3.84
TPSA127.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethyl-11-oxo-N-(2-pyrrolidin-1-ylethyl)pyrido[2,1-b]quinazoline-6-carboxamide
CID 162763902
4-(cyclopentylamino)-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137031108
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 137282181
tert-butyl 4-(cyanomethyl)-4-[[2-oxo-3-[N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]carbamimidoyl]-1H-pyridin-4-yl]amino]piperidine-1-carboxylate
CID 137288602
4-amino-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 137288628
4-[[(1S,2S)-4,4-difluoro-2-(methylideneamino)cyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide;ethane
CID 144713020
4-[[(1S,2R)-2-cyano-4,4-difluorocyclopentyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide
CID 144713207
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide;ethane;propane
CID 144713336
4-[(1,4-diethylpiperidin-4-yl)amino]-N'-[2-(4,4-difluoro-1-methylcyclohexyl)-1-oxo-3H-isoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 145065603
4-[[4-(cyanomethyl)-1-prop-1-en-2-ylpiperidin-4-yl]amino]-2-oxo-N'-[1-oxo-2-(2,2,2-trifluoroethyl)-3H-isoindol-5-yl]-1H-pyridine-3-carboximidamide
CID 144713337
2-[6-amino-2-(2-methylpropyl)-3-oxo-1H-isoindol-1-yl]-N-(diaminomethylidene)acetamide
CID 10357617
4-chloro-N'-[2-[3-(dimethylamino)propyl]-1,3-dioxoisoindol-5-yl]-2-oxo-1H-pyridine-3-carboximidamide
CID 136620525

Frequently Asked Questions

What is the IUPAC name of 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The IUPAC name of 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide (CID 137281949) is 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide.
What is the SMILES notation for 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The canonical SMILES for 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is Cc1cc(/N=C(\N)c2c(N[C@H]3CCCCC[C@@H]3C#N)cc[nH]c2=O)ccc1C(=O)N1CCCC1.
What is the InChIKey of 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
The InChIKey is UEHXTLAGNVVSNR-NQIIRXRSSA-N. The full InChI is InChI=1S/C26H32N6O2/c1-17-15-19(9-10-20(17)26(34)32-13-5-6-14-32)30-24(28)23-22(11-12-29-25(23)33)31-21-8-4-2-3-7-18(21)16-27/h9-12,15,18,21H,2-8,13-14H2,1H3,(H2,28,30)(H2,29,31,33)/t18-,21+/m1/s1.
What are the key properties of 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide?
4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide has a molecular weight of 460.58 g/mol, XLogP of 3.84, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1S,2S)-2-cyanocycloheptyl]amino]-N'-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]-2-oxo-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137281949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).