2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C25H40IN5O2 — CID 110048664

About 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110048664) has the molecular formula C25H40IN5O2 and a molecular weight of 569.53 g/mol. Its IUPAC name is 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110048664
• Molecular Formula: C25H40IN5O2
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.22
• IUPAC Name: 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(CCN/C(=N\CC(=O)N(C)C)N2CCC3C(CCCN3C3CC3)C2)cc1.I
• InChI: InChI=1S/C25H39N5O2.HI/c1-28(2)24(31)17-27-25(26-14-12-19-6-10-22(32-3)11-7-19)29-16-13-23-20(18-29)5-4-15-30(23)21-8-9-21;/h6-7,10-11,20-21,23H,4-5,8-9,12-18H2,1-3H3,(H,26,27);1H
• InChIKey: RROWOATYLWHFNM-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 60.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110048664) is 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N\CC(=O)N(C)C)N2CCC3C(CCCN3C3CC3)C2)cc1.I.

What is the InChIKey of 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is RROWOATYLWHFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N5O2.HI/c1-28(2)24(31)17-27-25(26-14-12-19-6-10-22(32-3)11-7-19)29-16-13-23-20(18-29)5-4-15-30(23)21-8-9-21;/h6-7,10-11,20-21,23H,4-5,8-9,12-18H2,1-3H3,(H,26,27);1H.

What are the key properties of 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 569.53 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(1-cyclopropyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridin-6-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110048664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).