N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide

C15H24N2O8 — CID 171448464

IUPACN-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide
SMILESCCC(=O)NCNC(=O)CC1OC2OC3C(CO)OC(C)OC3C2O1
InChIInChI=1S/C15H24N2O8/c1-3-9(19)16-6-17-10(20)4-11-23-14-13-12(25-15(14)24-11)8(5-18)21-7(2)22-13/h7-8,11-15,18H,3-6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyJRLREMXMKDIIJJ-UHFFFAOYSA-N
MW360.36 g/mol
LogP-1.43
Rot. Bonds6

About N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide

N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide (PubChem CID 171448464) has the molecular formula C15H24N2O8 and a molecular weight of 360.36 g/mol. Its IUPAC name is N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide.

Molecular Properties

Compound NameN-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide
PubChem CID171448464
Molecular FormulaC15H24N2O8
Molecular Weight360.36 g/mol
Exact Mass360.15
IUPAC NameN-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide
SMILESCCC(=O)NCNC(=O)CC1OC2OC3C(CO)OC(C)OC3C2O1
InChIInChI=1S/C15H24N2O8/c1-3-9(19)16-6-17-10(20)4-11-23-14-13-12(25-15(14)24-11)8(5-18)21-7(2)22-13/h7-8,11-15,18H,3-6H2,1-2H3,(H,16,19)(H,17,20)
InChIKeyJRLREMXMKDIIJJ-UHFFFAOYSA-N
XLogP-1.43
TPSA124.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.36
LogP ≤ 5-1.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide?
The IUPAC name of N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide (CID 171448464) is N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide.
What is the SMILES notation for N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide?
The canonical SMILES for N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide is CCC(=O)NCNC(=O)CC1OC2OC3C(CO)OC(C)OC3C2O1.
What is the InChIKey of N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide?
The InChIKey is JRLREMXMKDIIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O8/c1-3-9(19)16-6-17-10(20)4-11-23-14-13-12(25-15(14)24-11)8(5-18)21-7(2)22-13/h7-8,11-15,18H,3-6H2,1-2H3,(H,16,19)(H,17,20).
What are the key properties of N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide?
N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide has a molecular weight of 360.36 g/mol, XLogP of -1.43, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[[2-[9-(hydroxymethyl)-11-methyl-3,5,7,10,12-pentaoxatricyclo[6.4.0.02,6]dodecan-4-yl]acetyl]amino]methyl]propanamide is sourced from PubChem (CID 171448464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).