5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile

C30H36N6O2 — CID 156702827

About 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile

5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile (PubChem CID 156702827) has the molecular formula C30H36N6O2 and a molecular weight of 513.66 g/mol. Its IUPAC name is 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
• PubChem CID: 156702827
• Molecular Formula: C30H36N6O2
• Molecular Weight: 513.66 g/mol
• Exact Mass: 513.30
• IUPAC Name: 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile
• SMILES: [2H]c1ccc2c(N3C[C@H](CN4CC(c5ccc(N6C[C@H](OC)[C@@H](N)C6)cc5)C4)O[C@H](C)C3)ccc(C#N)c2n1
• InChI: InChI=1S/C30H36N6O2/c1-20-13-36(28-10-7-22(12-31)30-26(28)4-3-11-33-30)17-25(38-20)16-34-14-23(15-34)21-5-8-24(9-6-21)35-18-27(32)29(19-35)37-2/h3-11,20,23,25,27,29H,13-19,32H2,1-2H3/t20-,25+,27+,29+/m1/s1/i11D
• InChIKey: OWZNNQXNQYXZHH-JYALSFNXSA-N
• XLogP: 2.96
• TPSA: 90.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.66
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile?

The IUPAC name of 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile (CID 156702827) is 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile.

What is the SMILES notation for 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile?

The canonical SMILES for 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile is [2H]c1ccc2c(N3C[C@H](CN4CC(c5ccc(N6C[C@H](OC)[C@@H](N)C6)cc5)C4)O[C@H](C)C3)ccc(C#N)c2n1.

What is the InChIKey of 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile?

The InChIKey is OWZNNQXNQYXZHH-JYALSFNXSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-20-13-36(28-10-7-22(12-31)30-26(28)4-3-11-33-30)17-25(38-20)16-34-14-23(15-34)21-5-8-24(9-6-21)35-18-27(32)29(19-35)37-2/h3-11,20,23,25,27,29H,13-19,32H2,1-2H3/t20-,25+,27+,29+/m1/s1/i11D.

What are the key properties of 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile?

5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile has a molecular weight of 513.66 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2S,6R)-2-[[3-[4-[(3S,4S)-3-amino-4-methoxypyrrolidin-1-yl]phenyl]azetidin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-deuterioquinoline-8-carbonitrile is sourced from PubChem (CID 156702827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).