7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile

C36H35ClFN7O2 — CID 171412819

About 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile (PubChem CID 171412819) has the molecular formula C36H35ClFN7O2 and a molecular weight of 652.17 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile
• PubChem CID: 171412819
• Molecular Formula: C36H35ClFN7O2
• Molecular Weight: 652.17 g/mol
• Exact Mass: 651.25
• IUPAC Name: 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile
• SMILES: [C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OCC34CCCN3CCC4)=NC3C(F)=C(c4cccc5cccc(Cl)c45)N=CC23)CCN1C(=O)C=C
• InChI: InChI=1S/C36H35ClFN7O2/c1-3-29(46)45-17-16-43(21-24(45)19-40-2)34-26(18-39)35(47-22-36-12-6-14-44(36)15-7-13-36)42-33-27(34)20-41-32(31(33)38)25-10-4-8-23-9-5-11-28(37)30(23)25/h3-5,8-11,20,24,27,33H,1,6-7,12-17,19,21-22H2/t24-,27?,33?/m0/s1
• InChIKey: PIGDGQGRRYJINQ-KPZZTNMASA-N
• XLogP: 5.65
• TPSA: 88.89 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.17
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile?

The IUPAC name of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile (CID 171412819) is 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile.

What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile?

The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile is [C-]#[N+]C[C@H]1CN(C2=C(C#N)C(OCC34CCCN3CCC4)=NC3C(F)=C(c4cccc5cccc(Cl)c45)N=CC23)CCN1C(=O)C=C.

What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile?

The InChIKey is PIGDGQGRRYJINQ-KPZZTNMASA-N. The full InChI is InChI=1S/C36H35ClFN7O2/c1-3-29(46)45-17-16-43(21-24(45)19-40-2)34-26(18-39)35(47-22-36-12-6-14-44(36)15-7-13-36)42-33-27(34)20-41-32(31(33)38)25-10-4-8-23-9-5-11-28(37)30(23)25/h3-5,8-11,20,24,27,33H,1,6-7,12-17,19,21-22H2/t24-,27?,33?/m0/s1.

What are the key properties of 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile?

7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile has a molecular weight of 652.17 g/mol, XLogP of 5.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(8-chloronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(3R)-3-(isocyanomethyl)-4-prop-2-enoylpiperazin-1-yl]-4a,8a-dihydro-1,6-naphthyridine-3-carbonitrile is sourced from PubChem (CID 171412819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).