7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile

C37H37FN6O2 — CID 167139338

About 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile

7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile (PubChem CID 167139338) has the molecular formula C37H37FN6O2 and a molecular weight of 616.74 g/mol. Its IUPAC name is 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile
• PubChem CID: 167139338
• Molecular Formula: C37H37FN6O2
• Molecular Weight: 616.74 g/mol
• Exact Mass: 616.30
• IUPAC Name: 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(c2c(C#N)c(OCC34CCCN3CCC4)nc3cc(-c4cccc5c4C4CC4C5)c(F)cc23)C[C@@H]1CC#N
• InChI: InChI=1S/C37H37FN6O2/c1-2-33(45)44-15-14-42(21-25(44)8-11-39)35-29-18-31(38)28(26-7-3-6-23-16-24-17-27(24)34(23)26)19-32(29)41-36(30(35)20-40)46-22-37-9-4-12-43(37)13-5-10-37/h2-3,6-7,18-19,24-25,27H,1,4-5,8-10,12-17,21-22H2/t24?,25-,27?/m0/s1
• InChIKey: SSHIKGWJSVVXJJ-AYIJWJHJSA-N
• XLogP: 5.70
• TPSA: 96.49 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.74
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile?

The IUPAC name of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile (CID 167139338) is 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile.

What is the SMILES notation for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile?

The canonical SMILES for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile is C=CC(=O)N1CCN(c2c(C#N)c(OCC34CCCN3CCC4)nc3cc(-c4cccc5c4C4CC4C5)c(F)cc23)C[C@@H]1CC#N.

What is the InChIKey of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile?

The InChIKey is SSHIKGWJSVVXJJ-AYIJWJHJSA-N. The full InChI is InChI=1S/C37H37FN6O2/c1-2-33(45)44-15-14-42(21-25(44)8-11-39)35-29-18-31(38)28(26-7-3-6-23-16-24-17-27(24)34(23)26)19-32(29)41-36(30(35)20-40)46-22-37-9-4-12-43(37)13-5-10-37/h2-3,6-7,18-19,24-25,27H,1,4-5,8-10,12-17,21-22H2/t24?,25-,27?/m0/s1.

What are the key properties of 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile?

7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile has a molecular weight of 616.74 g/mol, XLogP of 5.70, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-2-yl)-4-[(3S)-3-(cyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-6-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)quinoline-3-carbonitrile is sourced from PubChem (CID 167139338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).