N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride

C23H26ClN3O2 — CID 70162598

IUPACN-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(CCN2CCC[C@H]3c4cc(C#N)ccc4OC[C@@H]32)cc1.Cl
InChIInChI=1S/C23H25N3O2.ClH/c1-16(27)25-19-7-4-17(5-8-19)10-12-26-11-2-3-20-21-13-18(14-24)6-9-23(21)28-15-22(20)26;/h4-9,13,20,22H,2-3,10-12,15H2,1H3,(H,25,27);1H/t20-,22-;/m0./s1
InChIKeyLAPDDLRBGXVGOI-DTRWSJPISA-N
MW411.93 g/mol
LogP4.12
Rot. Bonds4

About N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride

N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride (PubChem CID 70162598) has the molecular formula C23H26ClN3O2 and a molecular weight of 411.93 g/mol. Its IUPAC name is N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride
PubChem CID70162598
Molecular FormulaC23H26ClN3O2
Molecular Weight411.93 g/mol
Exact Mass411.17
IUPAC NameN-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride
SMILESCC(=O)Nc1ccc(CCN2CCC[C@H]3c4cc(C#N)ccc4OC[C@@H]32)cc1.Cl
InChIInChI=1S/C23H25N3O2.ClH/c1-16(27)25-19-7-4-17(5-8-19)10-12-26-11-2-3-20-21-13-18(14-24)6-9-23(21)28-15-22(20)26;/h4-9,13,20,22H,2-3,10-12,15H2,1H3,(H,25,27);1H/t20-,22-;/m0./s1
InChIKeyLAPDDLRBGXVGOI-DTRWSJPISA-N
XLogP4.12
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride (CID 70162598) is N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride is CC(=O)Nc1ccc(CCN2CCC[C@H]3c4cc(C#N)ccc4OC[C@@H]32)cc1.Cl.
What is the InChIKey of N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride?
The InChIKey is LAPDDLRBGXVGOI-DTRWSJPISA-N. The full InChI is InChI=1S/C23H25N3O2.ClH/c1-16(27)25-19-7-4-17(5-8-19)10-12-26-11-2-3-20-21-13-18(14-24)6-9-23(21)28-15-22(20)26;/h4-9,13,20,22H,2-3,10-12,15H2,1H3,(H,25,27);1H/t20-,22-;/m0./s1.
What are the key properties of N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride?
N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride has a molecular weight of 411.93 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4aR,10bS)-9-cyano-1,2,3,4a,5,10b-hexahydrochromeno[3,4-b]pyridin-4-yl]ethyl]phenyl]acetamide;hydrochloride is sourced from PubChem (CID 70162598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).