(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine

C30H29N5O — CID 140791875

About (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine

(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine (PubChem CID 140791875) has the molecular formula C30H29N5O and a molecular weight of 475.60 g/mol. Its IUPAC name is (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
• PubChem CID: 140791875
• Molecular Formula: C30H29N5O
• Molecular Weight: 475.60 g/mol
• Exact Mass: 475.24
• IUPAC Name: (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine
• SMILES: [C-]#[N+]c1ccc(-c2cccc3c(N4CCC4)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)cnc23)cc1
• InChI: InChI=1S/C30H29N5O/c1-20-18-35(19-21(2)36-20)28-13-10-23(16-32-28)27-17-33-29-25(22-8-11-24(31-3)12-9-22)6-4-7-26(29)30(27)34-14-5-15-34/h4,6-13,16-17,20-21H,5,14-15,18-19H2,1-2H3/t20-,21+
• InChIKey: PLLQCLHTCIZPFT-OYRHEFFESA-N
• XLogP: 6.34
• TPSA: 45.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.60
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
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 (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?

The IUPAC name of (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine (CID 140791875) is (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine.

What is the SMILES notation for (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?

The canonical SMILES for (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine is [C-]#[N+]c1ccc(-c2cccc3c(N4CCC4)c(-c4ccc(N5C[C@@H](C)O[C@@H](C)C5)nc4)cnc23)cc1.

What is the InChIKey of (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?

The InChIKey is PLLQCLHTCIZPFT-OYRHEFFESA-N. The full InChI is InChI=1S/C30H29N5O/c1-20-18-35(19-21(2)36-20)28-13-10-23(16-32-28)27-17-33-29-25(22-8-11-24(31-3)12-9-22)6-4-7-26(29)30(27)34-14-5-15-34/h4,6-13,16-17,20-21H,5,14-15,18-19H2,1-2H3/t20-,21+.

What are the key properties of (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine?

(2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine has a molecular weight of 475.60 g/mol, XLogP of 6.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,6R)-4-[5-[4-(azetidin-1-yl)-8-(4-isocyanophenyl)quinolin-3-yl]-2-pyridinyl]-2,6-dimethylmorpholine is sourced from PubChem (CID 140791875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).