4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile

C30H28N4O — CID 118407567

About 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile

4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile (PubChem CID 118407567) has the molecular formula C30H28N4O and a molecular weight of 460.58 g/mol. Its IUPAC name is 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile
• PubChem CID: 118407567
• Molecular Formula: C30H28N4O
• Molecular Weight: 460.58 g/mol
• Exact Mass: 460.23
• IUPAC Name: 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile
• SMILES: C[C@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C3CC3)cn2)C[C@H](C)O1
• InChI: InChI=1S/C30H28N4O/c1-19-17-34(18-20(2)35-19)28-13-12-24(15-32-28)27-16-33-30-25(22-8-6-21(14-31)7-9-22)4-3-5-26(30)29(27)23-10-11-23/h3-9,12-13,15-16,19-20,23H,10-11,17-18H2,1-2H3/t19-,20-/m0/s1
• InChIKey: LETYXDAUGONQJQ-PMACEKPBSA-N
• XLogP: 6.33
• TPSA: 62.04 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.58
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile?

The IUPAC name of 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile (CID 118407567) is 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile.

What is the SMILES notation for 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile?

The canonical SMILES for 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile is C[C@H]1CN(c2ccc(-c3cnc4c(-c5ccc(C#N)cc5)cccc4c3C3CC3)cn2)C[C@H](C)O1.

What is the InChIKey of 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile?

The InChIKey is LETYXDAUGONQJQ-PMACEKPBSA-N. The full InChI is InChI=1S/C30H28N4O/c1-19-17-34(18-20(2)35-19)28-13-12-24(15-32-28)27-16-33-30-25(22-8-6-21(14-31)7-9-22)4-3-5-26(30)29(27)23-10-11-23/h3-9,12-13,15-16,19-20,23H,10-11,17-18H2,1-2H3/t19-,20-/m0/s1.

What are the key properties of 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile?

4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile has a molecular weight of 460.58 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-3-[6-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-pyridinyl]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).