2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine

C45H47N11O — CID 122689119

IUPAC2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine
SMILESCN1CC[C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.Cn1ccc2ccc(-c3cc(N[C@H]4CCN(C(=O)CN)C4)cc4nccnc34)cc21
InChIInChI=1S/C23H24N6O.C22H23N5/c1-28-8-4-15-2-3-16(10-21(15)28)19-11-18(12-20-23(19)26-7-6-25-20)27-17-5-9-29(14-17)22(30)13-24;1-26-9-6-17(14-26)25-18-12-19(22-20(13-18)23-7-8-24-22)16-4-3-15-5-10-27(2)21(15)11-16/h2-4,6-8,10-12,17,27H,5,9,13-14,24H2,1H3;3-5,7-8,10-13,17,25H,6,9,14H2,1-2H3/t2*17-/m00/s1
InChIKeyVVOJKJAYGRFWJD-USPCTWCJSA-N
MW757.95 g/mol
LogP6.66
Rot. Bonds7

About 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine

2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine (PubChem CID 122689119) has the molecular formula C45H47N11O and a molecular weight of 757.95 g/mol. Its IUPAC name is 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine.

Molecular Properties

Compound Name2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine
PubChem CID122689119
Molecular FormulaC45H47N11O
Molecular Weight757.95 g/mol
Exact Mass757.40
IUPAC Name2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine
SMILESCN1CC[C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.Cn1ccc2ccc(-c3cc(N[C@H]4CCN(C(=O)CN)C4)cc4nccnc34)cc21
InChIInChI=1S/C23H24N6O.C22H23N5/c1-28-8-4-15-2-3-16(10-21(15)28)19-11-18(12-20-23(19)26-7-6-25-20)27-17-5-9-29(14-17)22(30)13-24;1-26-9-6-17(14-26)25-18-12-19(22-20(13-18)23-7-8-24-22)16-4-3-15-5-10-27(2)21(15)11-16/h2-4,6-8,10-12,17,27H,5,9,13-14,24H2,1H3;3-5,7-8,10-13,17,25H,6,9,14H2,1-2H3/t2*17-/m00/s1
InChIKeyVVOJKJAYGRFWJD-USPCTWCJSA-N
XLogP6.66
TPSA135.05 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.95
LogP ≤ 56.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

Analyze 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine?
The IUPAC name of 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine (CID 122689119) is 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine.
What is the SMILES notation for 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine?
The canonical SMILES for 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine is CN1CC[C@H](Nc2cc(-c3ccc4ccn(C)c4c3)c3nccnc3c2)C1.Cn1ccc2ccc(-c3cc(N[C@H]4CCN(C(=O)CN)C4)cc4nccnc34)cc21.
What is the InChIKey of 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine?
The InChIKey is VVOJKJAYGRFWJD-USPCTWCJSA-N. The full InChI is InChI=1S/C23H24N6O.C22H23N5/c1-28-8-4-15-2-3-16(10-21(15)28)19-11-18(12-20-23(19)26-7-6-25-20)27-17-5-9-29(14-17)22(30)13-24;1-26-9-6-17(14-26)25-18-12-19(22-20(13-18)23-7-8-24-22)16-4-3-15-5-10-27(2)21(15)11-16/h2-4,6-8,10-12,17,27H,5,9,13-14,24H2,1H3;3-5,7-8,10-13,17,25H,6,9,14H2,1-2H3/t2*17-/m00/s1.
What are the key properties of 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine?
2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine has a molecular weight of 757.95 g/mol, XLogP of 6.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[(3S)-3-[[8-(1-methylindol-6-yl)quinoxalin-6-yl]amino]pyrrolidin-1-yl]ethanone;8-(1-methylindol-6-yl)-N-[(3S)-1-methylpyrrolidin-3-yl]quinoxalin-6-amine is sourced from PubChem (CID 122689119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).