1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

C26H32N6O — CID 161206940

About 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone

1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 161206940) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• PubChem CID: 161206940
• Molecular Formula: C26H32N6O
• Molecular Weight: 444.58 g/mol
• Exact Mass: 444.26
• IUPAC Name: 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone
• SMILES: [C-]#[N+]c1ccc2c(c1)[C@H](Nc1cccc(CN3CCNCC3)n1)[C@@H](C)[C@H](C1CC1)N2C(C)=O
• InChI: InChI=1S/C26H32N6O/c1-17-25(30-24-6-4-5-21(29-24)16-31-13-11-28-12-14-31)22-15-20(27-3)9-10-23(22)32(18(2)33)26(17)19-7-8-19/h4-6,9-10,15,17,19,25-26,28H,7-8,11-14,16H2,1-2H3,(H,29,30)/t17-,25-,26-/m1/s1
• InChIKey: UVSMJNYTALFHHL-OJTSAMLISA-N
• XLogP: 3.97
• TPSA: 64.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.58
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The IUPAC name of 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 161206940) is 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone.

What is the SMILES notation for 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The canonical SMILES for 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is [C-]#[N+]c1ccc2c(c1)[C@H](Nc1cccc(CN3CCNCC3)n1)[C@@H](C)[C@H](C1CC1)N2C(C)=O.

What is the InChIKey of 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

The InChIKey is UVSMJNYTALFHHL-OJTSAMLISA-N. The full InChI is InChI=1S/C26H32N6O/c1-17-25(30-24-6-4-5-21(29-24)16-31-13-11-28-12-14-31)22-15-20(27-3)9-10-23(22)32(18(2)33)26(17)19-7-8-19/h4-6,9-10,15,17,19,25-26,28H,7-8,11-14,16H2,1-2H3,(H,29,30)/t17-,25-,26-/m1/s1.

What are the key properties of 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone?

1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 444.58 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,3R,4R)-2-cyclopropyl-6-isocyano-3-methyl-4-[[6-(piperazin-1-ylmethyl)-2-pyridinyl]amino]-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 161206940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).