6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C34H51N3O6 — CID 69463007

IUPAC6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H31NO3.C12H20N2O3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;4-5,11,13,15-17H,6-7H2,1-3H3
InChIKeyHDVDCYWMMMQNDQ-UHFFFAOYSA-N
MW597.80 g/mol
LogP4.04
Rot. Bonds11

About 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 69463007) has the molecular formula C34H51N3O6 and a molecular weight of 597.80 g/mol. Its IUPAC name is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID69463007
Molecular FormulaC34H51N3O6
Molecular Weight597.80 g/mol
Exact Mass597.38
IUPAC Name6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCC(C)(C)NCC(O)c1ccc(O)c(CO)n1.CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H31NO3.C12H20N2O3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;4-5,11,13,15-17H,6-7H2,1-3H3
InChIKeyHDVDCYWMMMQNDQ-UHFFFAOYSA-N
XLogP4.04
TPSA135.38 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.80
LogP ≤ 54.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 69463007) is 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is CC(C)(C)NCC(O)c1ccc(O)c(CO)n1.CCN(CC)CC#CCOC(=O)C(O)(c1ccccc1)C1CCCCC1.
What is the InChIKey of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is HDVDCYWMMMQNDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31NO3.C12H20N2O3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20;1-12(2,3)13-6-11(17)8-4-5-10(16)9(7-15)14-8/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3;4-5,11,13,15-17H,6-7H2,1-3H3.
What are the key properties of 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 597.80 g/mol, XLogP of 4.04, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)pyridin-3-ol;4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 69463007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).