N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide

C28H33N5O3 — CID 123212299

IUPACN-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(O)C1)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C28H33N5O3/c1-17(2)36-26-11-8-19(14-20(26)15-29)18(3)31-27(30-4)24-7-5-6-23-22(24)9-10-25(23)32-28(35)33-13-12-21(34)16-33/h5-8,11,14,17,21,25,34H,3,9-10,12-13,16H2,1-2,4H3,(H,30,31)(H,32,35)
InChIKeyAIMXUBVJERIXLS-UHFFFAOYSA-N
MW487.60 g/mol
LogP3.75
Rot. Bonds6

About N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide

N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide (PubChem CID 123212299) has the molecular formula C28H33N5O3 and a molecular weight of 487.60 g/mol. Its IUPAC name is N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide
PubChem CID123212299
Molecular FormulaC28H33N5O3
Molecular Weight487.60 g/mol
Exact Mass487.26
IUPAC NameN-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(O)C1)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C28H33N5O3/c1-17(2)36-26-11-8-19(14-20(26)15-29)18(3)31-27(30-4)24-7-5-6-23-22(24)9-10-25(23)32-28(35)33-13-12-21(34)16-33/h5-8,11,14,17,21,25,34H,3,9-10,12-13,16H2,1-2,4H3,(H,30,31)(H,32,35)
InChIKeyAIMXUBVJERIXLS-UHFFFAOYSA-N
XLogP3.75
TPSA109.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.60
LogP ≤ 53.75
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 N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide (CID 123212299) is N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide is C=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(O)C1)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide?
The InChIKey is AIMXUBVJERIXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O3/c1-17(2)36-26-11-8-19(14-20(26)15-29)18(3)31-27(30-4)24-7-5-6-23-22(24)9-10-25(23)32-28(35)33-13-12-21(34)16-33/h5-8,11,14,17,21,25,34H,3,9-10,12-13,16H2,1-2,4H3,(H,30,31)(H,32,35).
What are the key properties of N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide?
N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide has a molecular weight of 487.60 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-3-hydroxypyrrolidine-1-carboxamide is sourced from PubChem (CID 123212299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).