6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide

C20H27ClN2O3 — CID 89049828

IUPAC6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide
SMILESCCCOc1nc(Cl)ccc1C(=O)N[C@@H]1CCC2C[C@@]3(O)CC2CC1C3
InChIInChI=1S/C20H27ClN2O3/c1-2-7-26-19-15(4-6-17(21)23-19)18(24)22-16-5-3-12-9-20(25)10-13(12)8-14(16)11-20/h4,6,12-14,16,25H,2-3,5,7-11H2,1H3,(H,22,24)/t12?,13?,14?,16-,20-/m1/s1
InChIKeyXOHBGJLPGNGFSC-DBQHKAHDSA-N
MW378.90 g/mol
LogP3.58
Rot. Bonds5

About 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide

6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide (PubChem CID 89049828) has the molecular formula C20H27ClN2O3 and a molecular weight of 378.90 g/mol. Its IUPAC name is 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide
PubChem CID89049828
Molecular FormulaC20H27ClN2O3
Molecular Weight378.90 g/mol
Exact Mass378.17
IUPAC Name6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide
SMILESCCCOc1nc(Cl)ccc1C(=O)N[C@@H]1CCC2C[C@@]3(O)CC2CC1C3
InChIInChI=1S/C20H27ClN2O3/c1-2-7-26-19-15(4-6-17(21)23-19)18(24)22-16-5-3-12-9-20(25)10-13(12)8-14(16)11-20/h4,6,12-14,16,25H,2-3,5,7-11H2,1H3,(H,22,24)/t12?,13?,14?,16-,20-/m1/s1
InChIKeyXOHBGJLPGNGFSC-DBQHKAHDSA-N
XLogP3.58
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.90
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide (CID 89049828) is 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide is CCCOc1nc(Cl)ccc1C(=O)N[C@@H]1CCC2C[C@@]3(O)CC2CC1C3.
What is the InChIKey of 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide?
The InChIKey is XOHBGJLPGNGFSC-DBQHKAHDSA-N. The full InChI is InChI=1S/C20H27ClN2O3/c1-2-7-26-19-15(4-6-17(21)23-19)18(24)22-16-5-3-12-9-20(25)10-13(12)8-14(16)11-20/h4,6,12-14,16,25H,2-3,5,7-11H2,1H3,(H,22,24)/t12?,13?,14?,16-,20-/m1/s1.
What are the key properties of 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide?
6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide has a molecular weight of 378.90 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(1R,6R)-1-hydroxy-6-tricyclo[5.3.1.03,9]undecanyl]-2-propoxypyridine-3-carboxamide is sourced from PubChem (CID 89049828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).