N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide

C21H28N2O4 — CID 155495855

IUPACN-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide
SMILESCCCc1ccc(C(=O)NC[C@H]2[C@H]3CN(C(=O)CO)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C21H28N2O4/c1-2-3-14-4-6-15(7-5-14)20(26)22-10-16-17-11-23(19(25)12-24)13-21(17)9-8-18(16)27-21/h4-7,16-18,24H,2-3,8-13H2,1H3,(H,22,26)/t16-,17+,18+,21+/m0/s1
InChIKeySVNZFBGVUYVAIG-XKGFGPFHSA-N
MW372.47 g/mol
LogP1.37
Rot. Bonds6

About N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide

N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide (PubChem CID 155495855) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide
PubChem CID155495855
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide
SMILESCCCc1ccc(C(=O)NC[C@H]2[C@H]3CN(C(=O)CO)C[C@]34CC[C@H]2O4)cc1
InChIInChI=1S/C21H28N2O4/c1-2-3-14-4-6-15(7-5-14)20(26)22-10-16-17-11-23(19(25)12-24)13-21(17)9-8-18(16)27-21/h4-7,16-18,24H,2-3,8-13H2,1H3,(H,22,26)/t16-,17+,18+,21+/m0/s1
InChIKeySVNZFBGVUYVAIG-XKGFGPFHSA-N
XLogP1.37
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide 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 N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide (CID 155495855) is N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide is CCCc1ccc(C(=O)NC[C@H]2[C@H]3CN(C(=O)CO)C[C@]34CC[C@H]2O4)cc1.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide?
The InChIKey is SVNZFBGVUYVAIG-XKGFGPFHSA-N. The full InChI is InChI=1S/C21H28N2O4/c1-2-3-14-4-6-15(7-5-14)20(26)22-10-16-17-11-23(19(25)12-24)13-21(17)9-8-18(16)27-21/h4-7,16-18,24H,2-3,8-13H2,1H3,(H,22,26)/t16-,17+,18+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide?
N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide has a molecular weight of 372.47 g/mol, XLogP of 1.37, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(2-hydroxyacetyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]-4-propylbenzamide is sourced from PubChem (CID 155495855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).