1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid

C30H35N5O4 — CID 123488760

IUPAC1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(C(=O)O)CC1)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C30H35N5O4/c1-18(2)39-27-11-8-21(16-22(27)17-31)19(3)33-28(32-4)25-7-5-6-24-23(25)9-10-26(24)34-30(38)35-14-12-20(13-15-35)29(36)37/h5-8,11,16,18,20,26H,3,9-10,12-15H2,1-2,4H3,(H,32,33)(H,34,38)(H,36,37)
InChIKeyBRTGSNBMRKZDIU-UHFFFAOYSA-N
MW529.64 g/mol
LogP4.48
Rot. Bonds7

About 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid

1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid (PubChem CID 123488760) has the molecular formula C30H35N5O4 and a molecular weight of 529.64 g/mol. Its IUPAC name is 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid
PubChem CID123488760
Molecular FormulaC30H35N5O4
Molecular Weight529.64 g/mol
Exact Mass529.27
IUPAC Name1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(C(=O)O)CC1)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C30H35N5O4/c1-18(2)39-27-11-8-21(16-22(27)17-31)19(3)33-28(32-4)25-7-5-6-24-23(25)9-10-26(24)34-30(38)35-14-12-20(13-15-35)29(36)37/h5-8,11,16,18,20,26H,3,9-10,12-15H2,1-2,4H3,(H,32,33)(H,34,38)(H,36,37)
InChIKeyBRTGSNBMRKZDIU-UHFFFAOYSA-N
XLogP4.48
TPSA127.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.64
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid (CID 123488760) is 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid is C=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(C(=O)O)CC1)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid?
The InChIKey is BRTGSNBMRKZDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N5O4/c1-18(2)39-27-11-8-21(16-22(27)17-31)19(3)33-28(32-4)25-7-5-6-24-23(25)9-10-26(24)34-30(38)35-14-12-20(13-15-35)29(36)37/h5-8,11,16,18,20,26H,3,9-10,12-15H2,1-2,4H3,(H,32,33)(H,34,38)(H,36,37).
What are the key properties of 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid?
1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid has a molecular weight of 529.64 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 123488760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).