2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

C26H29N5O3 — CID 2002761

About 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide

2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (PubChem CID 2002761) has the molecular formula C26H29N5O3 and a molecular weight of 459.55 g/mol. Its IUPAC name is 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• PubChem CID: 2002761
• Molecular Formula: C26H29N5O3
• Molecular Weight: 459.55 g/mol
• Exact Mass: 459.23
• IUPAC Name: 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide
• SMILES: CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12
• InChI: InChI=1S/C26H29N5O3/c1-15(2)7-6-8-16(3)28-26(32)22-23-25(30-19-10-5-4-9-18(19)29-23)31(24(22)27)17-11-12-20-21(13-17)34-14-33-20/h4-5,9-13,15-16H,6-8,14,27H2,1-3H3,(H,28,32)/t16-/m1/s1
• InChIKey: DYNIUAIKYBURSV-MRXNPFEDSA-N
• XLogP: 4.83
• TPSA: 104.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.55
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The IUPAC name of 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide (CID 2002761) is 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide.

What is the SMILES notation for 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The canonical SMILES for 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is CC(C)CCC[C@@H](C)NC(=O)c1c(N)n(-c2ccc3c(c2)OCO3)c2nc3ccccc3nc12.

What is the InChIKey of 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

The InChIKey is DYNIUAIKYBURSV-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H29N5O3/c1-15(2)7-6-8-16(3)28-26(32)22-23-25(30-19-10-5-4-9-18(19)29-23)31(24(22)27)17-11-12-20-21(13-17)34-14-33-20/h4-5,9-13,15-16H,6-8,14,27H2,1-3H3,(H,28,32)/t16-/m1/s1.

What are the key properties of 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide?

2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide has a molecular weight of 459.55 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(1,3-benzodioxol-5-yl)-N-[(2R)-6-methylheptan-2-yl]pyrrolo[3,2-b]quinoxaline-3-carboxamide is sourced from PubChem (CID 2002761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).