2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

C27H33N5O2 — CID 2004818

About 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2004818) has the molecular formula C27H33N5O2 and a molecular weight of 459.59 g/mol. Its IUPAC name is 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 2004818
• Molecular Formula: C27H33N5O2
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.26
• IUPAC Name: 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: CC[C@@H](C)c1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1
• InChI: InChI=1S/C27H33N5O2/c1-5-18(4)19-11-13-20(14-12-19)32-25(28)23(27(33)29-15-8-16-34-17(2)3)24-26(32)31-22-10-7-6-9-21(22)30-24/h6-7,9-14,17-18H,5,8,15-16,28H2,1-4H3,(H,29,33)/t18-/m1/s1
• InChIKey: PSYDJURBTVWDEY-GOSISDBHSA-N
• XLogP: 5.21
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2004818) is 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC[C@@H](C)c1ccc(-n2c(N)c(C(=O)NCCCOC(C)C)c3nc4ccccc4nc32)cc1.

What is the InChIKey of 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is PSYDJURBTVWDEY-GOSISDBHSA-N. The full InChI is InChI=1S/C27H33N5O2/c1-5-18(4)19-11-13-20(14-12-19)32-25(28)23(27(33)29-15-8-16-34-17(2)3)24-26(32)31-22-10-7-6-9-21(22)30-24/h6-7,9-14,17-18H,5,8,15-16,28H2,1-4H3,(H,29,33)/t18-/m1/s1.

What are the key properties of 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[4-[(2R)-butan-2-yl]phenyl]-N-(3-propan-2-yloxypropyl)pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2004818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).