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

C28H34N6O2 — CID 123934000

IUPAC3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(N)C1)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C28H34N6O2/c1-17(2)36-26-11-8-19(14-20(26)15-29)18(3)32-27(31-4)24-7-5-6-23-22(24)9-10-25(23)33-28(35)34-13-12-21(30)16-34/h5-8,11,14,17,21,25H,3,9-10,12-13,16,30H2,1-2,4H3,(H,31,32)(H,33,35)
InChIKeyHZFCVPYTRWHKAV-UHFFFAOYSA-N
MW486.62 g/mol
LogP3.71
Rot. Bonds6

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

3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide (PubChem CID 123934000) has the molecular formula C28H34N6O2 and a molecular weight of 486.62 g/mol. Its IUPAC name is 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
PubChem CID123934000
Molecular FormulaC28H34N6O2
Molecular Weight486.62 g/mol
Exact Mass486.27
IUPAC Name3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
SMILESC=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(N)C1)c1ccc(OC(C)C)c(C#N)c1
InChIInChI=1S/C28H34N6O2/c1-17(2)36-26-11-8-19(14-20(26)15-29)18(3)32-27(31-4)24-7-5-6-23-22(24)9-10-25(23)33-28(35)34-13-12-21(30)16-34/h5-8,11,14,17,21,25H,3,9-10,12-13,16,30H2,1-2,4H3,(H,31,32)(H,33,35)
InChIKeyHZFCVPYTRWHKAV-UHFFFAOYSA-N
XLogP3.71
TPSA115.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.62
LogP ≤ 53.71
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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Related Compounds

N-[4-[5-(3-cyano-4-propan-2-yloxyphenyl)-4H-pyrazol-3-yl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide
CID 68344816
methyl 3-cyano-N-[1-[1-[2-(methylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
CID 123201846
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
methyl N-[1-[1-(2-aminoethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate
CID 123230199
methyl 3-cyano-N-[1-[1-[2-(diethylamino)ethylamino]-2,3-dihydro-1H-inden-4-yl]ethenyl]-4-propan-2-yloxybenzenecarboximidate
CID 123282954
2-hydroxyethyl N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 123301397
3-hydroxy-N-[4-[N'-methyl-N-[1-(3-methyl-4-propan-2-yloxyphenyl)ethenyl]carbamimidoyl]-2,3-dihydro-1H-inden-1-yl]piperidine-1-carboxamide
CID 123316622
N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methyl-1-(2-oxo-1,3-oxazolidin-3-yl)-2,3-dihydro-1H-indene-4-carboximidamide
CID 123429752
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
methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate
CID 123503060
1-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]-N,N-dimethylazetidine-3-carboxamide
CID 123514266
methyl 3-cyano-4-propan-2-yloxy-N-[1-[1-(2-pyrrolidin-1-ylethylamino)-2,3-dihydro-1H-inden-4-yl]ethenyl]benzenecarboximidate
CID 123543108

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide?
The IUPAC name of 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide (CID 123934000) is 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide?
The canonical SMILES for 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide is C=C(N/C(=N\C)c1cccc2c1CCC2NC(=O)N1CCC(N)C1)c1ccc(OC(C)C)c(C#N)c1.
What is the InChIKey of 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide?
The InChIKey is HZFCVPYTRWHKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O2/c1-17(2)36-26-11-8-19(14-20(26)15-29)18(3)32-27(31-4)24-7-5-6-23-22(24)9-10-25(23)33-28(35)34-13-12-21(30)16-34/h5-8,11,14,17,21,25H,3,9-10,12-13,16,30H2,1-2,4H3,(H,31,32)(H,33,35).
What are the key properties of 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide?
3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide has a molecular weight of 486.62 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[4-[N-[1-(3-cyano-4-propan-2-yloxyphenyl)ethenyl]-N'-methylcarbamimidoyl]-2,3-dihydro-1H-inden-1-yl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 123934000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).