methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate

C27H32N4O2 — CID 123503060

IUPACmethyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N1CCC(N)C1
InChIInChI=1S/C27H32N4O2/c1-17(2)33-26-11-8-19(14-20(26)15-28)27(32-4)30-18(3)22-6-5-7-24-23(22)9-10-25(24)31-13-12-21(29)16-31/h5-8,11,14,17,21,25H,3,9-10,12-13,16,29H2,1-2,4H3/b30-27-
InChIKeyYNKYBMZZLXMLHK-IKPAITLHSA-N
MW444.58 g/mol
LogP4.43
Rot. Bonds6

About methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate

methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate (PubChem CID 123503060) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate.

Molecular Properties

Compound Namemethyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate
PubChem CID123503060
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Namemethyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate
SMILESC=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N1CCC(N)C1
InChIInChI=1S/C27H32N4O2/c1-17(2)33-26-11-8-19(14-20(26)15-28)27(32-4)30-18(3)22-6-5-7-24-23(22)9-10-25(24)31-13-12-21(29)16-31/h5-8,11,14,17,21,25H,3,9-10,12-13,16,29H2,1-2,4H3/b30-27-
InChIKeyYNKYBMZZLXMLHK-IKPAITLHSA-N
XLogP4.43
TPSA83.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate?
The IUPAC name of methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate (CID 123503060) is methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate.
What is the SMILES notation for methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate?
The canonical SMILES for methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate is C=C(/N=C(\OC)c1ccc(OC(C)C)c(C#N)c1)c1cccc2c1CCC2N1CCC(N)C1.
What is the InChIKey of methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate?
The InChIKey is YNKYBMZZLXMLHK-IKPAITLHSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-17(2)33-26-11-8-19(14-20(26)15-28)27(32-4)30-18(3)22-6-5-7-24-23(22)9-10-25(24)31-13-12-21(29)16-31/h5-8,11,14,17,21,25H,3,9-10,12-13,16,29H2,1-2,4H3/b30-27-.
What are the key properties of methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate?
methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate has a molecular weight of 444.58 g/mol, XLogP of 4.43, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[1-(3-aminopyrrolidin-1-yl)-2,3-dihydro-1H-inden-4-yl]ethenyl]-3-cyano-4-propan-2-yloxybenzenecarboximidate is sourced from PubChem (CID 123503060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).