(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol

C16H23ClN2O — CID 79935263

IUPAC(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCN3CCCCC3C2)c(Cl)c1
InChIInChI=1S/C16H23ClN2O/c1-12(20)13-5-6-16(15(17)10-13)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3/t12-,14?/m0/s1
InChIKeyWOTGTMPVOSLNGO-NBFOIZRFSA-N
MW294.83 g/mol
LogP3.07
Rot. Bonds2

About (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol

(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol (PubChem CID 79935263) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
PubChem CID79935263
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol
SMILESC[C@H](O)c1ccc(N2CCN3CCCCC3C2)c(Cl)c1
InChIInChI=1S/C16H23ClN2O/c1-12(20)13-5-6-16(15(17)10-13)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3/t12-,14?/m0/s1
InChIKeyWOTGTMPVOSLNGO-NBFOIZRFSA-N
XLogP3.07
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-fluorophenyl]ethanol
CID 79934840
1-[3-chloro-4-(4-cyclopropylpiperazin-1-yl)phenyl]ethanol
CID 62909724
(1R)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)phenyl]ethanol
CID 79934675
(1R)-1-[3-chloro-4-(3-ethylpiperidin-1-yl)phenyl]ethanol
CID 63370938
1-[1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]pyrrolidin-3-yl]ethanol
CID 103942850
N-[[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]methyl]ethanamine
CID 81145900
(1R)-1-[3-chloro-4-[3-(dimethylamino)piperidin-1-yl]phenyl]ethanol
CID 79026265
2-(4-propan-2-ylphenyl)-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine
CID 79929962
(1S)-1-[3-chloro-4-[3-(2-hydroxyethyl)piperidin-1-yl]phenyl]ethanol
CID 107227965
1-[2-chloro-4-[(1S)-1-hydroxyethyl]phenyl]-N-methylpiperidine-3-carboxamide
CID 103196759
2-(2-chloro-4-iodophenyl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 107603949
1-[1-[2-chloro-4-(1-hydroxyethyl)phenyl]piperidin-4-yl]ethanol
CID 106836525

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol?
The IUPAC name of (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol (CID 79935263) is (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol is C[C@H](O)c1ccc(N2CCN3CCCCC3C2)c(Cl)c1.
What is the InChIKey of (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol?
The InChIKey is WOTGTMPVOSLNGO-NBFOIZRFSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-12(20)13-5-6-16(15(17)10-13)19-9-8-18-7-3-2-4-14(18)11-19/h5-6,10,12,14,20H,2-4,7-9,11H2,1H3/t12-,14?/m0/s1.
What are the key properties of (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol?
(1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol has a molecular weight of 294.83 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-3-chlorophenyl]ethanol is sourced from PubChem (CID 79935263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).