1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane

C29H36N4O2 — CID 171535759

About 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane

1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane (PubChem CID 171535759) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane.

Molecular Properties

• Compound Name: 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane
• PubChem CID: 171535759
• Molecular Formula: C29H36N4O2
• Molecular Weight: 472.63 g/mol
• Exact Mass: 472.28
• IUPAC Name: 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane
• SMILES: C=CC(=O)N1CCC2(CC=C(c3c(-c4ccc(O)cc4)c4c(N)nccn4c3C)CC2)CC1.CC
• InChI: InChI=1S/C27H30N4O2.C2H6/c1-3-22(33)30-15-12-27(13-16-30)10-8-20(9-11-27)23-18(2)31-17-14-29-26(28)25(31)24(23)19-4-6-21(32)7-5-19;1-2/h3-8,14,17,32H,1,9-13,15-16H2,2H3,(H2,28,29);1-2H3
• InChIKey: BWXLOGOIZTYVFO-UHFFFAOYSA-N
• XLogP: 5.99
• TPSA: 83.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.63
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane?

The IUPAC name of 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane (CID 171535759) is 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane.

What is the SMILES notation for 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane?

The canonical SMILES for 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane is C=CC(=O)N1CCC2(CC=C(c3c(-c4ccc(O)cc4)c4c(N)nccn4c3C)CC2)CC1.CC.

What is the InChIKey of 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane?

The InChIKey is BWXLOGOIZTYVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2.C2H6/c1-3-22(33)30-15-12-27(13-16-30)10-8-20(9-11-27)23-18(2)31-17-14-29-26(28)25(31)24(23)19-4-6-21(32)7-5-19;1-2/h3-8,14,17,32H,1,9-13,15-16H2,2H3,(H2,28,29);1-2H3.

What are the key properties of 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane?

1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane has a molecular weight of 472.63 g/mol, XLogP of 5.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[9-[1-amino-8-(4-hydroxyphenyl)-6-methylpyrrolo[1,2-a]pyrazin-7-yl]-3-azaspiro[5.5]undec-9-en-3-yl]prop-2-en-1-one;ethane is sourced from PubChem (CID 171535759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).