N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide

C29H39N3O4 — CID 139425102

IUPACN-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide
SMILESCOCC1NC(c2ccc3c(c2)CC[C@H]3NC(=O)c2cccc(CO)c2)(C2CCCCCCC2)NO1
InChIInChI=1S/C29H39N3O4/c1-35-19-27-31-29(32-36-27,23-10-5-3-2-4-6-11-23)24-13-14-25-21(17-24)12-15-26(25)30-28(34)22-9-7-8-20(16-22)18-33/h7-9,13-14,16-17,23,26-27,31-33H,2-6,10-12,15,18-19H2,1H3,(H,30,34)/t26-,27?,29?/m1/s1
InChIKeySIOMIBRHBRVZEE-JTENNJLISA-N
MW493.65 g/mol
LogP4.21
Rot. Bonds7

About N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide

N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide (PubChem CID 139425102) has the molecular formula C29H39N3O4 and a molecular weight of 493.65 g/mol. Its IUPAC name is N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide.

Molecular Properties

Compound NameN-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide
PubChem CID139425102
Molecular FormulaC29H39N3O4
Molecular Weight493.65 g/mol
Exact Mass493.29
IUPAC NameN-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide
SMILESCOCC1NC(c2ccc3c(c2)CC[C@H]3NC(=O)c2cccc(CO)c2)(C2CCCCCCC2)NO1
InChIInChI=1S/C29H39N3O4/c1-35-19-27-31-29(32-36-27,23-10-5-3-2-4-6-11-23)24-13-14-25-21(17-24)12-15-26(25)30-28(34)22-9-7-8-20(16-22)18-33/h7-9,13-14,16-17,23,26-27,31-33H,2-6,10-12,15,18-19H2,1H3,(H,30,34)/t26-,27?,29?/m1/s1
InChIKeySIOMIBRHBRVZEE-JTENNJLISA-N
XLogP4.21
TPSA91.85 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.65
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide?
The IUPAC name of N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide (CID 139425102) is N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide.
What is the SMILES notation for N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide?
The canonical SMILES for N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide is COCC1NC(c2ccc3c(c2)CC[C@H]3NC(=O)c2cccc(CO)c2)(C2CCCCCCC2)NO1.
What is the InChIKey of N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide?
The InChIKey is SIOMIBRHBRVZEE-JTENNJLISA-N. The full InChI is InChI=1S/C29H39N3O4/c1-35-19-27-31-29(32-36-27,23-10-5-3-2-4-6-11-23)24-13-14-25-21(17-24)12-15-26(25)30-28(34)22-9-7-8-20(16-22)18-33/h7-9,13-14,16-17,23,26-27,31-33H,2-6,10-12,15,18-19H2,1H3,(H,30,34)/t26-,27?,29?/m1/s1.
What are the key properties of N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide?
N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide has a molecular weight of 493.65 g/mol, XLogP of 4.21, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-5-[3-cyclooctyl-5-(methoxymethyl)-1,2,4-oxadiazolidin-3-yl]-2,3-dihydro-1H-inden-1-yl]-3-(hydroxymethyl)benzamide is sourced from PubChem (CID 139425102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).