2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile

C37H36ClN5O2 — CID 171413719

About 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile

2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile (PubChem CID 171413719) has the molecular formula C37H36ClN5O2 and a molecular weight of 618.18 g/mol. Its IUPAC name is 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile
• PubChem CID: 171413719
• Molecular Formula: C37H36ClN5O2
• Molecular Weight: 618.18 g/mol
• Exact Mass: 617.26
• IUPAC Name: 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile
• SMILES: C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(CC#N)c(OCC23CCCN2CCC3)nc2cc(-c3cccc4cccc(Cl)c34)ccc12
• InChI: InChI=1S/C37H36ClN5O2/c1-2-33(44)42-20-14-31-32(42)22-43(31)35-27-12-11-25(26-9-3-7-24-8-4-10-29(38)34(24)26)21-30(27)40-36(28(35)13-17-39)45-23-37-15-5-18-41(37)19-6-16-37/h2-4,7-12,21,31-32H,1,5-6,13-16,18-20,22-23H2/t31-,32-/m1/s1
• InChIKey: KJFPNOAODQHXEZ-ROJLCIKYSA-N
• XLogP: 6.76
• TPSA: 72.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.18
LogP ≤ 5	6.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile?

The IUPAC name of 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile (CID 171413719) is 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile.

What is the SMILES notation for 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile?

The canonical SMILES for 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile is C=CC(=O)N1CC[C@@H]2[C@H]1CN2c1c(CC#N)c(OCC23CCCN2CCC3)nc2cc(-c3cccc4cccc(Cl)c34)ccc12.

What is the InChIKey of 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile?

The InChIKey is KJFPNOAODQHXEZ-ROJLCIKYSA-N. The full InChI is InChI=1S/C37H36ClN5O2/c1-2-33(44)42-20-14-31-32(42)22-43(31)35-27-12-11-25(26-9-3-7-24-8-4-10-29(38)34(24)26)21-30(27)40-36(28(35)13-17-39)45-23-37-15-5-18-41(37)19-6-16-37/h2-4,7-12,21,31-32H,1,5-6,13-16,18-20,22-23H2/t31-,32-/m1/s1.

What are the key properties of 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile?

2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile has a molecular weight of 618.18 g/mol, XLogP of 6.76, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-(8-chloronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(1R,5R)-2-prop-2-enoyl-2,6-diazabicyclo[3.2.0]heptan-6-yl]quinolin-3-yl]acetonitrile is sourced from PubChem (CID 171413719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).