(Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one

C23H23N3O2 — CID 97449994

About (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one

(Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one (PubChem CID 97449994) has the molecular formula C23H23N3O2 and a molecular weight of 373.46 g/mol. Its IUPAC name is (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
• PubChem CID: 97449994
• Molecular Formula: C23H23N3O2
• Molecular Weight: 373.46 g/mol
• Exact Mass: 373.18
• IUPAC Name: (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one
• SMILES: C[C@@H]1c2cccn2CCN1C(=O)/C=C\c1ccc(OCc2cccnc2)cc1
• InChI: InChI=1S/C23H23N3O2/c1-18-22-5-3-13-25(22)14-15-26(18)23(27)11-8-19-6-9-21(10-7-19)28-17-20-4-2-12-24-16-20/h2-13,16,18H,14-15,17H2,1H3/b11-8-/t18-/m1/s1
• InChIKey: WTIJVPOIDWTJNC-IBWPDUFMSA-N
• XLogP: 4.08
• TPSA: 47.36 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	373.46
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?

The IUPAC name of (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one (CID 97449994) is (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one.

What is the SMILES notation for (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?

The canonical SMILES for (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one is C[C@@H]1c2cccn2CCN1C(=O)/C=C\c1ccc(OCc2cccnc2)cc1.

What is the InChIKey of (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?

The InChIKey is WTIJVPOIDWTJNC-IBWPDUFMSA-N. The full InChI is InChI=1S/C23H23N3O2/c1-18-22-5-3-13-25(22)14-15-26(18)23(27)11-8-19-6-9-21(10-7-19)28-17-20-4-2-12-24-16-20/h2-13,16,18H,14-15,17H2,1H3/b11-8-/t18-/m1/s1.

What are the key properties of (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one?

(Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one has a molecular weight of 373.46 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[(1R)-1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-en-1-one is sourced from PubChem (CID 97449994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).