(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

C42H48N4O3 — CID 126572671

About (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (PubChem CID 126572671) has the molecular formula C42H48N4O3 and a molecular weight of 656.87 g/mol. Its IUPAC name is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

Molecular Properties

• Compound Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• PubChem CID: 126572671
• Molecular Formula: C42H48N4O3
• Molecular Weight: 656.87 g/mol
• Exact Mass: 656.37
• IUPAC Name: (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid
• SMILES: Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ccccc3c3ccccc13)C2
• InChI: InChI=1S/C42H48N4O3/c1-26-35(37(45-22-19-42(6,7)20-23-45)36(27(2)43-26)38(40(47)48)49-41(3,4)5)29-16-17-30-25-46(21-18-28(30)24-29)39-33-14-9-8-12-31(33)32-13-10-11-15-34(32)44-39/h8-17,24,38H,18-23,25H2,1-7H3,(H,47,48)/t38-/m0/s1
• InChIKey: OGQDNTAUGVMYCJ-LHEWISCISA-N
• XLogP: 9.20
• TPSA: 78.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.87
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The IUPAC name of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid (CID 126572671) is (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid.

What is the SMILES notation for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The canonical SMILES for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is Cc1nc(C)c([C@H](OC(C)(C)C)C(=O)O)c(N2CCC(C)(C)CC2)c1-c1ccc2c(c1)CCN(c1nc3ccccc3c3ccccc13)C2.

What is the InChIKey of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

The InChIKey is OGQDNTAUGVMYCJ-LHEWISCISA-N. The full InChI is InChI=1S/C42H48N4O3/c1-26-35(37(45-22-19-42(6,7)20-23-45)36(27(2)43-26)38(40(47)48)49-41(3,4)5)29-16-17-30-25-46(21-18-28(30)24-29)39-33-14-9-8-12-31(33)32-13-10-11-15-34(32)44-39/h8-17,24,38H,18-23,25H2,1-7H3,(H,47,48)/t38-/m0/s1.

What are the key properties of (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid?

(2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid has a molecular weight of 656.87 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[4-(4,4-dimethylpiperidin-1-yl)-2,6-dimethyl-5-(2-phenanthridin-6-yl-3,4-dihydro-1H-isoquinolin-6-yl)-3-pyridinyl]-2-[(2-methylpropan-2-yl)oxy]acetic acid is sourced from PubChem (CID 126572671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).