3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol

C15H21IN2O — CID 70316539

IUPAC3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
SMILESCC1CN2CCNCC2C[C@@]1(I)c1cccc(O)c1
InChIInChI=1S/C15H21IN2O/c1-11-10-18-6-5-17-9-13(18)8-15(11,16)12-3-2-4-14(19)7-12/h2-4,7,11,13,17,19H,5-6,8-10H2,1H3/t11?,13?,15-/m0/s1
InChIKeyAKFDJFNTXQWWLB-HGMXIMQMSA-N
MW372.25 g/mol
LogP2.34
Rot. Bonds1

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

3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol (PubChem CID 70316539) has the molecular formula C15H21IN2O and a molecular weight of 372.25 g/mol. Its IUPAC name is 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol.

Molecular Properties

Compound Name3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
PubChem CID70316539
Molecular FormulaC15H21IN2O
Molecular Weight372.25 g/mol
Exact Mass372.07
IUPAC Name3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol
SMILESCC1CN2CCNCC2C[C@@]1(I)c1cccc(O)c1
InChIInChI=1S/C15H21IN2O/c1-11-10-18-6-5-17-9-13(18)8-15(11,16)12-3-2-4-14(19)7-12/h2-4,7,11,13,17,19H,5-6,8-10H2,1H3/t11?,13?,15-/m0/s1
InChIKeyAKFDJFNTXQWWLB-HGMXIMQMSA-N
XLogP2.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.25
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The IUPAC name of 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol (CID 70316539) is 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol.
What is the SMILES notation for 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The canonical SMILES for 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol is CC1CN2CCNCC2C[C@@]1(I)c1cccc(O)c1.
What is the InChIKey of 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
The InChIKey is AKFDJFNTXQWWLB-HGMXIMQMSA-N. The full InChI is InChI=1S/C15H21IN2O/c1-11-10-18-6-5-17-9-13(18)8-15(11,16)12-3-2-4-14(19)7-12/h2-4,7,11,13,17,19H,5-6,8-10H2,1H3/t11?,13?,15-/m0/s1.
What are the key properties of 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol?
3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol has a molecular weight of 372.25 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8S)-8-iodo-7-methyl-1,2,3,4,6,7,9,9a-octahydropyrido[1,2-a]pyrazin-8-yl]phenol is sourced from PubChem (CID 70316539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).