CID 59480071

C17H22N3O2Y- — CID 59480071

IUPAC—
SMILESC=c1c(C)c(C(=O)OC2C(C)CC(C)CC2C)c2n[c-]nn12.[Y]
InChIInChI=1S/C17H22N3O2.Y/c1-9-6-10(2)15(11(3)7-9)22-17(21)14-12(4)13(5)20-16(14)18-8-19-20;/h9-11,15H,5-7H2,1-4H3;/q-1;
InChIKeyINXZRYWHAARYPQ-UHFFFAOYSA-N
MW389.29 g/mol
LogP2.19
Rot. Bonds2

About CID 59480071

CID 59480071 (PubChem CID 59480071) has the molecular formula C17H22N3O2Y- and a molecular weight of 389.29 g/mol.

Molecular Properties

Compound NameCID 59480071
PubChem CID59480071
Molecular FormulaC17H22N3O2Y-
Molecular Weight389.29 g/mol
Exact Mass389.08
IUPAC Name—
SMILESC=c1c(C)c(C(=O)OC2C(C)CC(C)CC2C)c2n[c-]nn12.[Y]
InChIInChI=1S/C17H22N3O2.Y/c1-9-6-10(2)15(11(3)7-9)22-17(21)14-12(4)13(5)20-16(14)18-8-19-20;/h9-11,15H,5-7H2,1-4H3;/q-1;
InChIKeyINXZRYWHAARYPQ-UHFFFAOYSA-N
XLogP2.19
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.29
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-trimethylcyclohexyl) 7-(2-acetamidophenyl)-2-(4-methylphenyl)-4-oxo-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
CID 20738893
(2,4,6-trimethylcyclohexyl) 2-(2-ethylhexylsulfanyl)-4-oxo-7-phenyl-6H-pyrrolo[1,2-a][1,3,5]triazine-8-carboxylate
CID 20738842
(2,4,6-trimethylcyclohexyl) 5-(dioctylcarbamoyl)-6-isocyano-2-(4-methylphenyl)-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20751779
(2,4,6-trimethylcyclohexyl) 2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]propanoate
CID 20719440
(2,4,6-trimethylcyclohexyl) 5-[bis(2-methoxy-2-oxoethyl)carbamoyloxy]-2-(3,5-dimethylphenyl)-6-isocyano-3H-pyrrolo[1,2-b][1,2,4]triazole-7-carboxylate
CID 20600179
(2,4,6-trimethylcyclohexyl) 2-iodo-2-[3-(4-methylphenyl)-1H-1,2,4-triazol-5-yl]acetate
CID 18739482
N-[5-[[5-acetamido-3-methyl-4-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-1-id-2-yl]methylidene]-4-methyl-3-(2,4,6-trimethylcyclohexyl)oxycarbonylpyrrol-2-yl]-1-ethoxymethanimidic acid;zinc
CID 157090220
(3,5-dimethylcyclohexyl) 2-bromopyridine-3-carboxylate
CID 114036367
(3,5-dimethylcyclohexyl) 2-chloropyridine-3-carboxylate
CID 64733997
(3,5-dimethylcyclohexyl) 4-amino-1,3-dimethylpyrazole-5-carboxylate
CID 66124416
(2,4,6-trimethylcyclohexyl) 2-methyl-5-[(Z)-(5-methyl-4a,7a-dihydropyrrolo[3,4-b]pyridin-7-ylidene)methyl]-4-phenyl-1H-pyrrole-3-carboxylate
CID 59480095
(2,4,6-trimethylcyclohexyl) 2-(5-chloropentanoylamino)-5-formyl-4-propan-2-yl-1H-pyrrole-3-carboxylate
CID 88857552

Frequently Asked Questions

What is the IUPAC name of CID 59480071?
The IUPAC name of CID 59480071 (CID 59480071) is not available.
What is the SMILES notation for CID 59480071?
The canonical SMILES for CID 59480071 is C=c1c(C)c(C(=O)OC2C(C)CC(C)CC2C)c2n[c-]nn12.[Y].
What is the InChIKey of CID 59480071?
The InChIKey is INXZRYWHAARYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N3O2.Y/c1-9-6-10(2)15(11(3)7-9)22-17(21)14-12(4)13(5)20-16(14)18-8-19-20;/h9-11,15H,5-7H2,1-4H3;/q-1;.
What are the key properties of CID 59480071?
CID 59480071 has a molecular weight of 389.29 g/mol, XLogP of 2.19, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59480071 is sourced from PubChem (CID 59480071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).