(3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride

C16H25Cl2N3O2 — CID 155826338

IUPAC(3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1ccccn1)[C@@H]1CO[C@@H]2CCNC[C@@H]2C1
InChIInChI=1S/C16H23N3O2.2ClH/c20-16(19-8-4-14-3-1-2-6-18-14)13-9-12-10-17-7-5-15(12)21-11-13;;/h1-3,6,12-13,15,17H,4-5,7-11H2,(H,19,20);2*1H/t12-,13-,15+;;/m0../s1
InChIKeyIVXJHCUSGOZWNH-PYALODDPSA-N
MW362.30 g/mol
LogP1.60
Rot. Bonds4

About (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride

(3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride (PubChem CID 155826338) has the molecular formula C16H25Cl2N3O2 and a molecular weight of 362.30 g/mol. Its IUPAC name is (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride
PubChem CID155826338
Molecular FormulaC16H25Cl2N3O2
Molecular Weight362.30 g/mol
Exact Mass361.13
IUPAC Name(3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride
SMILESCl.Cl.O=C(NCCc1ccccn1)[C@@H]1CO[C@@H]2CCNC[C@@H]2C1
InChIInChI=1S/C16H23N3O2.2ClH/c20-16(19-8-4-14-3-1-2-6-18-14)13-9-12-10-17-7-5-15(12)21-11-13;;/h1-3,6,12-13,15,17H,4-5,7-11H2,(H,19,20);2*1H/t12-,13-,15+;;/m0../s1
InChIKeyIVXJHCUSGOZWNH-PYALODDPSA-N
XLogP1.60
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.30
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride?
The IUPAC name of (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride (CID 155826338) is (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride.
What is the SMILES notation for (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride?
The canonical SMILES for (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride is Cl.Cl.O=C(NCCc1ccccn1)[C@@H]1CO[C@@H]2CCNC[C@@H]2C1.
What is the InChIKey of (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride?
The InChIKey is IVXJHCUSGOZWNH-PYALODDPSA-N. The full InChI is InChI=1S/C16H23N3O2.2ClH/c20-16(19-8-4-14-3-1-2-6-18-14)13-9-12-10-17-7-5-15(12)21-11-13;;/h1-3,6,12-13,15,17H,4-5,7-11H2,(H,19,20);2*1H/t12-,13-,15+;;/m0../s1.
What are the key properties of (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride?
(3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride has a molecular weight of 362.30 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aS,8aR)-N-(2-pyridin-2-ylethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-pyrano[3,2-c]pyridine-3-carboxamide;dihydrochloride is sourced from PubChem (CID 155826338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).