2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide

About 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide (PubChem CID 146314769) has the molecular formula C24H35N7O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide.

Molecular Properties

Compound Name	2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
PubChem CID	146314769
Molecular Formula	C24H35N7O3
Molecular Weight	469.59 g/mol
Exact Mass	469.28
IUPAC Name	2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide
SMILES	COc1ccc2c(c1)nc(NCCCCNC(=O)C(C(C)C)N1CC[C@H](O)C1)c1nnc(C)n12
InChI	InChI=1S/C24H35N7O3/c1-15(2)21(30-12-9-17(32)14-30)24(33)26-11-6-5-10-25-22-23-29-28-16(3)31(23)20-8-7-18(34-4)13-19(20)27-22/h7-8,13,15,17,21,32H,5-6,9-12,14H2,1-4H3,(H,25,27)(H,26,33)/t17-,21?/m0/s1
InChIKey	NUPZQZLQDMFOGR-PBVYKCSPSA-N
XLogP	1.99
TPSA	116.91 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	469.59
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?

The IUPAC name of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide (CID 146314769) is 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide.

What is the SMILES notation for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?

The canonical SMILES for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide is COc1ccc2c(c1)nc(NCCCCNC(=O)C(C(C)C)N1CC[C@H](O)C1)c1nnc(C)n12.

What is the InChIKey of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?

The InChIKey is NUPZQZLQDMFOGR-PBVYKCSPSA-N. The full InChI is InChI=1S/C24H35N7O3/c1-15(2)21(30-12-9-17(32)14-30)24(33)26-11-6-5-10-25-22-23-29-28-16(3)31(23)20-8-7-18(34-4)13-19(20)27-22/h7-8,13,15,17,21,32H,5-6,9-12,14H2,1-4H3,(H,25,27)(H,26,33)/t17-,21?/m0/s1.

What are the key properties of 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide?

2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide has a molecular weight of 469.59 g/mol, XLogP of 1.99, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-hydroxypyrrolidin-1-yl]-N-[4-[(7-methoxy-1-methyl-[1,2,4]triazolo[4,3-a]quinoxalin-4-yl)amino]butyl]-3-methylbutanamide is sourced from PubChem (CID 146314769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).