2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile

C30H32Cl2N4O4 — CID 44544021

About 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile

2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile (PubChem CID 44544021) has the molecular formula C30H32Cl2N4O4 and a molecular weight of 583.52 g/mol. Its IUPAC name is 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile.

Molecular Properties

• Compound Name: 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile
• PubChem CID: 44544021
• Molecular Formula: C30H32Cl2N4O4
• Molecular Weight: 583.52 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile
• SMILES: C[C@@H](Oc1ccc(CC#N)cn1)[C@H]1CN(C(=O)C2CCN(C(=O)C3CC(=O)C3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C30H32Cl2N4O4/c1-18(40-28-5-2-19(6-9-33)15-34-28)24-16-36(17-25(24)21-3-4-26(31)27(32)14-21)29(38)20-7-10-35(11-8-20)30(39)22-12-23(37)13-22/h2-5,14-15,18,20,22,24-25H,6-8,10-13,16-17H2,1H3/t18-,24-,25-/m1/s1
• InChIKey: ONAQPVORTRYZMS-ZYKLXPEUSA-N
• XLogP: 4.68
• TPSA: 103.60 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile?

The IUPAC name of 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile (CID 44544021) is 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile.

What is the SMILES notation for 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile?

The canonical SMILES for 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile is C[C@@H](Oc1ccc(CC#N)cn1)[C@H]1CN(C(=O)C2CCN(C(=O)C3CC(=O)C3)CC2)C[C@@H]1c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile?

The InChIKey is ONAQPVORTRYZMS-ZYKLXPEUSA-N. The full InChI is InChI=1S/C30H32Cl2N4O4/c1-18(40-28-5-2-19(6-9-33)15-34-28)24-16-36(17-25(24)21-3-4-26(31)27(32)14-21)29(38)20-7-10-35(11-8-20)30(39)22-12-23(37)13-22/h2-5,14-15,18,20,22,24-25H,6-8,10-13,16-17H2,1H3/t18-,24-,25-/m1/s1.

What are the key properties of 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile?

2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile has a molecular weight of 583.52 g/mol, XLogP of 4.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(1R)-1-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(3-oxocyclobutanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]ethoxy]-3-pyridinyl]acetonitrile is sourced from PubChem (CID 44544021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).