N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide

C15H19ClN2O3 — CID 157017018

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide
SMILESCN(C(=O)c1c[nH]c(=O)c(Cl)c1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C15H19ClN2O3/c1-18(11-2-8-4-12(19)5-9(8)3-11)15(21)10-6-13(16)14(20)17-7-10/h6-9,11-12,19H,2-5H2,1H3,(H,17,20)/t8-,9+,11?,12?
InChIKeyDHHDPMJSEYIOOS-LRSDLPTKSA-N
MW310.78 g/mol
LogP1.65
Rot. Bonds2

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 157017018) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide
PubChem CID157017018
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide
SMILESCN(C(=O)c1c[nH]c(=O)c(Cl)c1)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C15H19ClN2O3/c1-18(11-2-8-4-12(19)5-9(8)3-11)15(21)10-6-13(16)14(20)17-7-10/h6-9,11-12,19H,2-5H2,1H3,(H,17,20)/t8-,9+,11?,12?
InChIKeyDHHDPMJSEYIOOS-LRSDLPTKSA-N
XLogP1.65
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide (CID 157017018) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide is CN(C(=O)c1c[nH]c(=O)c(Cl)c1)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is DHHDPMJSEYIOOS-LRSDLPTKSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-18(11-2-8-4-12(19)5-9(8)3-11)15(21)10-6-13(16)14(20)17-7-10/h6-9,11-12,19H,2-5H2,1H3,(H,17,20)/t8-,9+,11?,12?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 310.78 g/mol, XLogP of 1.65, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-5-chloro-N-methyl-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 157017018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).