6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile

C35H41ClN6O2 — CID 171412662

About 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile

6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile (PubChem CID 171412662) has the molecular formula C35H41ClN6O2 and a molecular weight of 613.21 g/mol. Its IUPAC name is 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile
• PubChem CID: 171412662
• Molecular Formula: C35H41ClN6O2
• Molecular Weight: 613.21 g/mol
• Exact Mass: 612.30
• IUPAC Name: 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile
• SMILES: C=CC(=O)N1CCN(C2=C(C#N)C(OCC34CCCN3CCC4)=NC3N=C(c4cccc5c4CCCC5)C(Cl)=CC23)[C@@H](C)C1
• InChI: InChI=1S/C35H41ClN6O2/c1-3-30(43)40-17-18-42(23(2)21-40)32-27-19-29(36)31(26-12-6-10-24-9-4-5-11-25(24)26)38-33(27)39-34(28(32)20-37)44-22-35-13-7-15-41(35)16-8-14-35/h3,6,10,12,19,23,27,33H,1,4-5,7-9,11,13-18,21-22H2,2H3/t23-,27?,33?/m0/s1
• InChIKey: KKGNFYQADZRKJE-VCBSDALRSA-N
• XLogP: 4.99
• TPSA: 84.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.21
LogP ≤ 5	4.99
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 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile?

The IUPAC name of 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile (CID 171412662) is 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile.

What is the SMILES notation for 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile?

The canonical SMILES for 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile is C=CC(=O)N1CCN(C2=C(C#N)C(OCC34CCCN3CCC4)=NC3N=C(c4cccc5c4CCCC5)C(Cl)=CC23)[C@@H](C)C1.

What is the InChIKey of 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile?

The InChIKey is KKGNFYQADZRKJE-VCBSDALRSA-N. The full InChI is InChI=1S/C35H41ClN6O2/c1-3-30(43)40-17-18-42(23(2)21-40)32-27-19-29(36)31(26-12-6-10-24-9-4-5-11-25(24)26)38-33(27)39-34(28(32)20-37)44-22-35-13-7-15-41(35)16-8-14-35/h3,6,10,12,19,23,27,33H,1,4-5,7-9,11,13-18,21-22H2,2H3/t23-,27?,33?/m0/s1.

What are the key properties of 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile?

6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile has a molecular weight of 613.21 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-7-(5,6,7,8-tetrahydronaphthalen-1-yl)-4a,8a-dihydro-1,8-naphthyridine-3-carbonitrile is sourced from PubChem (CID 171412662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).