1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate

C26H40N2O6 — CID 59718880

IUPAC1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OC(CO)CO
InChIInChI=1S/C26H40N2O6/c1-26(2,25(33)34-20(16-29)17-30)27-23(31)21-14-19-12-8-3-4-9-13-22(19)28(24(21)32)15-18-10-6-5-7-11-18/h14,18,20,29-30H,3-13,15-17H2,1-2H3,(H,27,31)
InChIKeyLBUYODVILUAVDY-UHFFFAOYSA-N
MW476.61 g/mol
LogP2.49
Rot. Bonds8

About 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate

1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (PubChem CID 59718880) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Name1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
PubChem CID59718880
Molecular FormulaC26H40N2O6
Molecular Weight476.61 g/mol
Exact Mass476.29
IUPAC Name1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OC(CO)CO
InChIInChI=1S/C26H40N2O6/c1-26(2,25(33)34-20(16-29)17-30)27-23(31)21-14-19-12-8-3-4-9-13-22(19)28(24(21)32)15-18-10-6-5-7-11-18/h14,18,20,29-30H,3-13,15-17H2,1-2H3,(H,27,31)
InChIKeyLBUYODVILUAVDY-UHFFFAOYSA-N
XLogP2.49
TPSA117.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.61
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate 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 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The IUPAC name of 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate (CID 59718880) is 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate.
What is the SMILES notation for 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The canonical SMILES for 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)OC(CO)CO.
What is the InChIKey of 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
The InChIKey is LBUYODVILUAVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-26(2,25(33)34-20(16-29)17-30)27-23(31)21-14-19-12-8-3-4-9-13-22(19)28(24(21)32)15-18-10-6-5-7-11-18/h14,18,20,29-30H,3-13,15-17H2,1-2H3,(H,27,31).
What are the key properties of 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate?
1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate has a molecular weight of 476.61 g/mol, XLogP of 2.49, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dihydroxypropan-2-yl 2-[[1-(cyclohexylmethyl)-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carbonyl]amino]-2-methylpropanoate is sourced from PubChem (CID 59718880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).