2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C28H35N5O2 — CID 41027235

About 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 41027235) has the molecular formula C28H35N5O2 and a molecular weight of 473.62 g/mol. Its IUPAC name is 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 41027235
• Molecular Formula: C28H35N5O2
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.28
• IUPAC Name: 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: COc1ccc(CCn2c(N)c(C(=O)N[C@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1
• InChI: InChI=1S/C28H35N5O2/c1-18(2)8-7-9-19(3)30-28(34)24-25-27(32-23-11-6-5-10-22(23)31-25)33(26(24)29)17-16-20-12-14-21(35-4)15-13-20/h5-6,10-15,18-19H,7-9,16-17,29H2,1-4H3,(H,30,34)/t19-/m1/s1
• InChIKey: KDNBYAZSKJHEIL-LJQANCHMSA-N
• XLogP: 5.36
• TPSA: 95.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 41027235) is 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is COc1ccc(CCn2c(N)c(C(=O)N[C@H](C)CCCC(C)C)c3nc4ccccc4nc32)cc1.

What is the InChIKey of 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is KDNBYAZSKJHEIL-LJQANCHMSA-N. The full InChI is InChI=1S/C28H35N5O2/c1-18(2)8-7-9-19(3)30-28(34)24-25-27(32-23-11-6-5-10-22(23)31-25)33(26(24)29)17-16-20-12-14-21(35-4)15-13-20/h5-6,10-15,18-19H,7-9,16-17,29H2,1-4H3,(H,30,34)/t19-/m1/s1.

What are the key properties of 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 473.62 g/mol, XLogP of 5.36, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[2-(4-methoxyphenyl)ethyl]-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 41027235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).