N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide

C28H35BN4O4 — CID 173109357

About N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide

N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide (PubChem CID 173109357) has the molecular formula C28H35BN4O4 and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide
• PubChem CID: 173109357
• Molecular Formula: C28H35BN4O4
• Molecular Weight: 502.42 g/mol
• Exact Mass: 502.28
• IUPAC Name: N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide
• SMILES: Cc1cccc(C[C@H](NC(=O)C2(NC(=O)c3cnccn3)CC2)B2O[C@@H]3CC4C[C@@H](C4(C)C)[C@]3(C)O2)c1
• InChI: InChI=1S/C28H35BN4O4/c1-17-6-5-7-18(12-17)13-23(29-36-22-15-19-14-21(26(19,2)3)27(22,4)37-29)32-25(35)28(8-9-28)33-24(34)20-16-30-10-11-31-20/h5-7,10-12,16,19,21-23H,8-9,13-15H2,1-4H3,(H,32,35)(H,33,34)/t19?,21-,22+,23-,27-/m0/s1
• InChIKey: RYHLLQZCUKZYIY-ZKPGVLQISA-N
• XLogP: 3.04
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.42
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide (CID 173109357) is N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide is Cc1cccc(C[C@H](NC(=O)C2(NC(=O)c3cnccn3)CC2)B2O[C@@H]3CC4C[C@@H](C4(C)C)[C@]3(C)O2)c1.

What is the InChIKey of N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide?

The InChIKey is RYHLLQZCUKZYIY-ZKPGVLQISA-N. The full InChI is InChI=1S/C28H35BN4O4/c1-17-6-5-7-18(12-17)13-23(29-36-22-15-19-14-21(26(19,2)3)27(22,4)37-29)32-25(35)28(8-9-28)33-24(34)20-16-30-10-11-31-20/h5-7,10-12,16,19,21-23H,8-9,13-15H2,1-4H3,(H,32,35)(H,33,34)/t19?,21-,22+,23-,27-/m0/s1.

What are the key properties of N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide?

N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[(1R)-2-(3-methylphenyl)-1-[(1S,2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]carbamoyl]cyclopropyl]pyrazine-2-carboxamide is sourced from PubChem (CID 173109357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).