N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide

C30H40BN5O6 — CID 168919640

About N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide

N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide (PubChem CID 168919640) has the molecular formula C30H40BN5O6 and a molecular weight of 577.49 g/mol. Its IUPAC name is N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide
• PubChem CID: 168919640
• Molecular Formula: C30H40BN5O6
• Molecular Weight: 577.49 g/mol
• Exact Mass: 577.31
• IUPAC Name: N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide
• SMILES: CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C2(NC(=O)c3cnccn3)CC2C(=O)N2CCOCC2)OC1(C)C
• InChI: InChI=1S/C30H40BN5O6/c1-28(2)29(3,4)42-31(41-28)24(12-8-11-21-9-6-5-7-10-21)34-27(39)30(35-25(37)23-20-32-13-14-33-23)19-22(30)26(38)36-15-17-40-18-16-36/h5-7,9-10,13-14,20,22,24H,8,11-12,15-19H2,1-4H3,(H,34,39)(H,35,37)/t22?,24-,30?/m0/s1
• InChIKey: LRNOPKZGYOIOKV-FHGPBERCSA-N
• XLogP: 1.96
• TPSA: 131.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.49
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide?

The IUPAC name of N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide (CID 168919640) is N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide is CC1(C)OB([C@H](CCCc2ccccc2)NC(=O)C2(NC(=O)c3cnccn3)CC2C(=O)N2CCOCC2)OC1(C)C.

What is the InChIKey of N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide?

The InChIKey is LRNOPKZGYOIOKV-FHGPBERCSA-N. The full InChI is InChI=1S/C30H40BN5O6/c1-28(2)29(3,4)42-31(41-28)24(12-8-11-21-9-6-5-7-10-21)34-27(39)30(35-25(37)23-20-32-13-14-33-23)19-22(30)26(38)36-15-17-40-18-16-36/h5-7,9-10,13-14,20,22,24H,8,11-12,15-19H2,1-4H3,(H,34,39)(H,35,37)/t22?,24-,30?/m0/s1.

What are the key properties of N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide?

N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide has a molecular weight of 577.49 g/mol, XLogP of 1.96, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(morpholine-4-carbonyl)-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide is sourced from PubChem (CID 168919640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).