N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

C20H29N3O2 — CID 91797452

IUPACN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
SMILESCN(CC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1)Cc1ccncc1
InChIInChI=1S/C20H29N3O2/c1-23(12-14-6-9-21-10-7-14)13-17(24)22-19-16-8-11-25-20(16)18(19)15-4-2-3-5-15/h6-7,9-10,15-16,18-20H,2-5,8,11-13H2,1H3,(H,22,24)/t16-,18+,19+,20-/m0/s1
InChIKeyRMBSURNBCGZDSC-NBYUQASBSA-N
MW343.47 g/mol
LogP2.22
Rot. Bonds6

About N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide

N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide (PubChem CID 91797452) has the molecular formula C20H29N3O2 and a molecular weight of 343.47 g/mol. Its IUPAC name is N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide.

Molecular Properties

Compound NameN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
PubChem CID91797452
Molecular FormulaC20H29N3O2
Molecular Weight343.47 g/mol
Exact Mass343.23
IUPAC NameN-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide
SMILESCN(CC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1)Cc1ccncc1
InChIInChI=1S/C20H29N3O2/c1-23(12-14-6-9-21-10-7-14)13-17(24)22-19-16-8-11-25-20(16)18(19)15-4-2-3-5-15/h6-7,9-10,15-16,18-20H,2-5,8,11-13H2,1H3,(H,22,24)/t16-,18+,19+,20-/m0/s1
InChIKeyRMBSURNBCGZDSC-NBYUQASBSA-N
XLogP2.22
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide?
The IUPAC name of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide (CID 91797452) is N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide.
What is the SMILES notation for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide?
The canonical SMILES for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide is CN(CC(=O)N[C@@H]1[C@@H]2CCO[C@@H]2[C@@H]1C1CCCC1)Cc1ccncc1.
What is the InChIKey of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide?
The InChIKey is RMBSURNBCGZDSC-NBYUQASBSA-N. The full InChI is InChI=1S/C20H29N3O2/c1-23(12-14-6-9-21-10-7-14)13-17(24)22-19-16-8-11-25-20(16)18(19)15-4-2-3-5-15/h6-7,9-10,15-16,18-20H,2-5,8,11-13H2,1H3,(H,22,24)/t16-,18+,19+,20-/m0/s1.
What are the key properties of N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide?
N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide has a molecular weight of 343.47 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5S,6R,7R)-7-cyclopentyl-2-oxabicyclo[3.2.0]heptan-6-yl]-2-[methyl(pyridin-4-ylmethyl)amino]acetamide is sourced from PubChem (CID 91797452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).