tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

C33H47N7O3 — CID 118114742

About tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate

tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (PubChem CID 118114742) has the molecular formula C33H47N7O3 and a molecular weight of 589.79 g/mol. Its IUPAC name is tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
• PubChem CID: 118114742
• Molecular Formula: C33H47N7O3
• Molecular Weight: 589.79 g/mol
• Exact Mass: 589.37
• IUPAC Name: tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2C1CCCN2c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1
• InChI: InChI=1S/C33H47N7O3/c1-33(2,3)43-32(42)40-20-16-27-26(40)9-6-17-39(27)28-21-35-29(30(34)41)31(37-28)36-24-12-10-22(11-13-24)23-14-18-38(19-15-23)25-7-4-5-8-25/h10-13,21,23,25-27H,4-9,14-20H2,1-3H3,(H2,34,41)(H,36,37)
• InChIKey: RQOUEKWRKZQVRU-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 116.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.79
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?

The IUPAC name of tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate (CID 118114742) is tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC2C1CCCN2c1cnc(C(N)=O)c(Nc2ccc(C3CCN(C4CCCC4)CC3)cc2)n1.

What is the InChIKey of tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?

The InChIKey is RQOUEKWRKZQVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H47N7O3/c1-33(2,3)43-32(42)40-20-16-27-26(40)9-6-17-39(27)28-21-35-29(30(34)41)31(37-28)36-24-12-10-22(11-13-24)23-14-18-38(19-15-23)25-7-4-5-8-25/h10-13,21,23,25-27H,4-9,14-20H2,1-3H3,(H2,34,41)(H,36,37).

What are the key properties of tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate?

tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate has a molecular weight of 589.79 g/mol, XLogP of 5.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[5-carbamoyl-6-[4-(1-cyclopentylpiperidin-4-yl)anilino]pyrazin-2-yl]-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridine-1-carboxylate is sourced from PubChem (CID 118114742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).