2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol

C28H34N4O4 — CID 143804654

About 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol

2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol (PubChem CID 143804654) has the molecular formula C28H34N4O4 and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• PubChem CID: 143804654
• Molecular Formula: C28H34N4O4
• Molecular Weight: 490.60 g/mol
• Exact Mass: 490.26
• IUPAC Name: 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol
• SMILES: CC(C)(C)O.[H]/N=C/c1c(NCc2ccccn2)nc(C)c(CC(=O)O)c1-c1ccc2c(c1)CCCO2
• InChI: InChI=1S/C24H24N4O3.C4H10O/c1-15-19(12-22(29)30)23(17-7-8-21-16(11-17)5-4-10-31-21)20(13-25)24(28-15)27-14-18-6-2-3-9-26-18;1-4(2,3)5/h2-3,6-9,11,13,25H,4-5,10,12,14H2,1H3,(H,27,28)(H,29,30);5H,1-3H3/b25-13+
• InChIKey: LNONUIOOPOMXNC-FEIRLWDVSA-N
• XLogP: 4.79
• TPSA: 128.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.60
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The IUPAC name of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol (CID 143804654) is 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol.

What is the SMILES notation for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The canonical SMILES for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol is CC(C)(C)O.[H]/N=C/c1c(NCc2ccccn2)nc(C)c(CC(=O)O)c1-c1ccc2c(c1)CCCO2.

What is the InChIKey of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

The InChIKey is LNONUIOOPOMXNC-FEIRLWDVSA-N. The full InChI is InChI=1S/C24H24N4O3.C4H10O/c1-15-19(12-22(29)30)23(17-7-8-21-16(11-17)5-4-10-31-21)20(13-25)24(28-15)27-14-18-6-2-3-9-26-18;1-4(2,3)5/h2-3,6-9,11,13,25H,4-5,10,12,14H2,1H3,(H,27,28)(H,29,30);5H,1-3H3/b25-13+;.

What are the key properties of 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol?

2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol has a molecular weight of 490.60 g/mol, XLogP of 4.79, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dihydro-2H-chromen-6-yl)-5-methanimidoyl-2-methyl-6-(pyridin-2-ylmethylamino)-3-pyridinyl]acetic acid;2-methylpropan-2-ol is sourced from PubChem (CID 143804654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).