3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol

C28H33N3O — CID 70316535

IUPAC3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
SMILESCC1CN2CCN(Cc3ccccc3-c3ccncc3)CC2C[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C28H33N3O/c1-21-18-31-15-14-30(19-23-6-3-4-9-27(23)22-10-12-29-13-11-22)20-25(31)17-28(21,2)24-7-5-8-26(32)16-24/h3-13,16,21,25,32H,14-15,17-20H2,1-2H3/t21?,25?,28-/m1/s1
InChIKeyDWEVEOSMWRZLRF-QREUFCTJSA-N
MW427.59 g/mol
LogP4.94
Rot. Bonds4

About 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol

3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol (PubChem CID 70316535) has the molecular formula C28H33N3O and a molecular weight of 427.59 g/mol. Its IUPAC name is 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol.

Molecular Properties

Compound Name3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
PubChem CID70316535
Molecular FormulaC28H33N3O
Molecular Weight427.59 g/mol
Exact Mass427.26
IUPAC Name3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol
SMILESCC1CN2CCN(Cc3ccccc3-c3ccncc3)CC2C[C@@]1(C)c1cccc(O)c1
InChIInChI=1S/C28H33N3O/c1-21-18-31-15-14-30(19-23-6-3-4-9-27(23)22-10-12-29-13-11-22)20-25(31)17-28(21,2)24-7-5-8-26(32)16-24/h3-13,16,21,25,32H,14-15,17-20H2,1-2H3/t21?,25?,28-/m1/s1
InChIKeyDWEVEOSMWRZLRF-QREUFCTJSA-N
XLogP4.94
TPSA39.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol?
The IUPAC name of 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol (CID 70316535) is 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol.
What is the SMILES notation for 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol?
The canonical SMILES for 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol is CC1CN2CCN(Cc3ccccc3-c3ccncc3)CC2C[C@@]1(C)c1cccc(O)c1.
What is the InChIKey of 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol?
The InChIKey is DWEVEOSMWRZLRF-QREUFCTJSA-N. The full InChI is InChI=1S/C28H33N3O/c1-21-18-31-15-14-30(19-23-6-3-4-9-27(23)22-10-12-29-13-11-22)20-25(31)17-28(21,2)24-7-5-8-26(32)16-24/h3-13,16,21,25,32H,14-15,17-20H2,1-2H3/t21?,25?,28-/m1/s1.
What are the key properties of 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol?
3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol has a molecular weight of 427.59 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8R)-7,8-dimethyl-2-[(2-pyridin-4-ylphenyl)methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-8-yl]phenol is sourced from PubChem (CID 70316535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).