3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

C25H33N5O3 — CID 130273154

About 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile

3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (PubChem CID 130273154) has the molecular formula C25H33N5O3 and a molecular weight of 451.57 g/mol. Its IUPAC name is 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

Molecular Properties

• Compound Name: 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• PubChem CID: 130273154
• Molecular Formula: C25H33N5O3
• Molecular Weight: 451.57 g/mol
• Exact Mass: 451.26
• IUPAC Name: 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile
• SMILES: COCCC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CCN(CCO)C3)C[C@H]1C1=CC1
• InChI: InChI=1S/C25H33N5O3/c1-33-13-7-23(32)30-10-9-29(16-22(30)17-2-3-17)25-20(14-26)19-6-8-28(11-12-31)15-21(19)24(27-25)18-4-5-18/h2,18,22,31H,3-13,15-16H2,1H3/t22-/m0/s1
• InChIKey: XYBXWVOPCPLNHR-QFIPXVFZSA-N
• XLogP: 1.56
• TPSA: 92.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	451.57
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?

The IUPAC name of 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile (CID 130273154) is 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile.

What is the SMILES notation for 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?

The canonical SMILES for 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c3c(c2C#N)CCN(CCO)C3)C[C@H]1C1=CC1.

What is the InChIKey of 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?

The InChIKey is XYBXWVOPCPLNHR-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H33N5O3/c1-33-13-7-23(32)30-10-9-29(16-22(30)17-2-3-17)25-20(14-26)19-6-8-28(11-12-31)15-21(19)24(27-25)18-4-5-18/h2,18,22,31H,3-13,15-16H2,1H3/t22-/m0/s1.

What are the key properties of 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile?

3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile has a molecular weight of 451.57 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3R)-3-(cyclopropen-1-yl)-4-(3-methoxypropanoyl)piperazin-1-yl]-1-cyclopropyl-7-(2-hydroxyethyl)-6,8-dihydro-5H-2,7-naphthyridine-4-carbonitrile is sourced from PubChem (CID 130273154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).