6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile

C37H36Cl2F2N6O2 — CID 167139304

About 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile

6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile (PubChem CID 167139304) has the molecular formula C37H36Cl2F2N6O2 and a molecular weight of 705.64 g/mol. Its IUPAC name is 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile
• PubChem CID: 167139304
• Molecular Formula: C37H36Cl2F2N6O2
• Molecular Weight: 705.64 g/mol
• Exact Mass: 704.22
• IUPAC Name: 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile
• SMILES: CC(F)C(=O)N1CCN(C2=C(C#N)C(OCC34CCCN3CCC4)=NC3C=C(c4cccc5ccc(F)c(Cl)c45)C(Cl)=CC23)C[C@@H]1CC#N
• InChI: InChI=1S/C37H36Cl2F2N6O2/c1-22(40)36(48)47-16-15-45(20-24(47)9-12-42)34-27-17-29(38)26(25-6-2-5-23-7-8-30(41)33(39)32(23)25)18-31(27)44-35(28(34)19-43)49-21-37-10-3-13-46(37)14-4-11-37/h2,5-8,17-18,22,24,27,31H,3-4,9-11,13-16,20-21H2,1H3/t22?,24-,27?,31?/m0/s1
• InChIKey: OIOKTVHRQSCULN-FRLIUPCFSA-N
• XLogP: 6.76
• TPSA: 95.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.64
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile?

The IUPAC name of 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile (CID 167139304) is 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile.

What is the SMILES notation for 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile?

The canonical SMILES for 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile is CC(F)C(=O)N1CCN(C2=C(C#N)C(OCC34CCCN3CCC4)=NC3C=C(c4cccc5ccc(F)c(Cl)c45)C(Cl)=CC23)C[C@@H]1CC#N.

What is the InChIKey of 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile?

The InChIKey is OIOKTVHRQSCULN-FRLIUPCFSA-N. The full InChI is InChI=1S/C37H36Cl2F2N6O2/c1-22(40)36(48)47-16-15-45(20-24(47)9-12-42)34-27-17-29(38)26(25-6-2-5-23-7-8-30(41)33(39)32(23)25)18-31(27)44-35(28(34)19-43)49-21-37-10-3-13-46(37)14-4-11-37/h2,5-8,17-18,22,24,27,31H,3-4,9-11,13-16,20-21H2,1H3/t22?,24-,27?,31?/m0/s1.

What are the key properties of 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile?

6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile has a molecular weight of 705.64 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-7-(8-chloro-7-fluoronaphthalen-1-yl)-4-[(3S)-3-(cyanomethyl)-4-(2-fluoropropanoyl)piperazin-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4a,8a-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 167139304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).