methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate

C25H30N6O5 — CID 91601577

IUPACmethyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
SMILESCOC(=O)C(C#N)/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1cccc2c1NC(=O)C2
InChIInChI=1S/C25H30N6O5/c1-36-25(35)17(14-26)23(27-18-9-6-7-16-13-20(32)29-22(16)18)28-19-8-2-3-12-31(24(19)34)15-21(33)30-10-4-5-11-30/h6-7,9,17,19H,2-5,8,10-13,15H2,1H3,(H,27,28)(H,29,32)
InChIKeyKJYJCNTUWCEJRU-UHFFFAOYSA-N
MW494.55 g/mol
LogP1.31
Rot. Bonds6

About methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate

methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate (PubChem CID 91601577) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
PubChem CID91601577
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Namemethyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
SMILESCOC(=O)C(C#N)/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1cccc2c1NC(=O)C2
InChIInChI=1S/C25H30N6O5/c1-36-25(35)17(14-26)23(27-18-9-6-7-16-13-20(32)29-22(16)18)28-19-8-2-3-12-31(24(19)34)15-21(33)30-10-4-5-11-30/h6-7,9,17,19H,2-5,8,10-13,15H2,1H3,(H,27,28)(H,29,32)
InChIKeyKJYJCNTUWCEJRU-UHFFFAOYSA-N
XLogP1.31
TPSA144.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate with MolForge

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Related Compounds

methyl 2-cyano-3-[(2-methyl-1-benzofuran-5-yl)amino]-3-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate
CID 90695804
2,2-dicyano-N-(2,3-dihydro-1-benzofuran-5-yl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]ethanimidamide
CID 91096694
3-(3-chlorophenyl)-2-cyano-N-(2-methyl-1-benzofuran-5-yl)-3-oxo-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]propanimidamide
CID 91468932
1-cyano-3-(4-methoxyphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690861
1-cyano-3-(4-methoxy-3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690858
1-cyano-2-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-3-(4-propan-2-yloxyphenyl)guanidine
CID 59969947
1-(8-aminonaphthalen-2-yl)-3-cyano-2-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]guanidine
CID 20690560
3-methoxy-N-[N-(4-methoxyphenyl)-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 20691018
1-cyano-3-(3-methylphenyl)-2-[2-oxo-1-(2-oxo-2-thiomorpholin-4-ylethyl)azepan-3-yl]guanidine
CID 20690888
N-cyano-N'-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]-4-phenylpiperazine-1-carboximidamide
CID 20691320
2-[(3S)-1-[2-(3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]-2-oxoazepan-3-yl]-1-cyano-3-(3-methylphenyl)guanidine
CID 154428196
4-fluoro-N-[N-(3-methylphenyl)-N'-[(3S)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamimidoyl]benzamide
CID 44577991

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate?
The IUPAC name of methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate (CID 91601577) is methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate.
What is the SMILES notation for methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate?
The canonical SMILES for methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate is COC(=O)C(C#N)/C(=N\C1CCCCN(CC(=O)N2CCCC2)C1=O)Nc1cccc2c1NC(=O)C2.
What is the InChIKey of methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate?
The InChIKey is KJYJCNTUWCEJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-36-25(35)17(14-26)23(27-18-9-6-7-16-13-20(32)29-22(16)18)28-19-8-2-3-12-31(24(19)34)15-21(33)30-10-4-5-11-30/h6-7,9,17,19H,2-5,8,10-13,15H2,1H3,(H,27,28)(H,29,32).
What are the key properties of methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate?
methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate has a molecular weight of 494.55 g/mol, XLogP of 1.31, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-[(2-oxo-1,3-dihydroindol-7-yl)amino]-3-[2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]iminopropanoate is sourced from PubChem (CID 91601577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).