[4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone

C18H23N3O — CID 95767007

IUPAC[4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
SMILESC[C@H]1c2cccn2CCN1C(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C18H23N3O/c1-14-17-5-4-10-20(17)11-12-21(14)18(22)16-8-6-15(7-9-16)13-19(2)3/h4-10,14H,11-13H2,1-3H3/t14-/m0/s1
InChIKeyMQCHZCDMMXFJQE-AWEZNQCLSA-N
MW297.40 g/mol
LogP2.77
Rot. Bonds3

About [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone

[4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (PubChem CID 95767007) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone.

Molecular Properties

Compound Name[4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
PubChem CID95767007
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name[4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
SMILESC[C@H]1c2cccn2CCN1C(=O)c1ccc(CN(C)C)cc1
InChIInChI=1S/C18H23N3O/c1-14-17-5-4-10-20(17)11-12-21(14)18(22)16-8-6-15(7-9-16)13-19(2)3/h4-10,14H,11-13H2,1-3H3/t14-/m0/s1
InChIKeyMQCHZCDMMXFJQE-AWEZNQCLSA-N
XLogP2.77
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone?
The IUPAC name of [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone (CID 95767007) is [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone.
What is the SMILES notation for [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone?
The canonical SMILES for [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone is C[C@H]1c2cccn2CCN1C(=O)c1ccc(CN(C)C)cc1.
What is the InChIKey of [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone?
The InChIKey is MQCHZCDMMXFJQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14-17-5-4-10-20(17)11-12-21(14)18(22)16-8-6-15(7-9-16)13-19(2)3/h4-10,14H,11-13H2,1-3H3/t14-/m0/s1.
What are the key properties of [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone?
[4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone has a molecular weight of 297.40 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(dimethylamino)methyl]phenyl]-[(1S)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone is sourced from PubChem (CID 95767007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).