4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal

C22H30N2O — CID 170102488

IUPAC4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(CCC=O)N1Cc2cc(CC3CCCC3)ccc2C1=C
InChIInChI=1S/C22H30N2O/c1-16(23-3)22(9-6-12-25)24-15-20-14-19(10-11-21(20)17(24)2)13-18-7-4-5-8-18/h10-12,14,18,22-23H,1-2,4-9,13,15H2,3H3
InChIKeyXOEKGKDBSBBVLR-UHFFFAOYSA-N
MW338.50 g/mol
LogP4.29
Rot. Bonds8

About 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal

4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal (PubChem CID 170102488) has the molecular formula C22H30N2O and a molecular weight of 338.50 g/mol. Its IUPAC name is 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal.

Molecular Properties

Compound Name4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
PubChem CID170102488
Molecular FormulaC22H30N2O
Molecular Weight338.50 g/mol
Exact Mass338.24
IUPAC Name4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal
SMILESC=C(NC)C(CCC=O)N1Cc2cc(CC3CCCC3)ccc2C1=C
InChIInChI=1S/C22H30N2O/c1-16(23-3)22(9-6-12-25)24-15-20-14-19(10-11-21(20)17(24)2)13-18-7-4-5-8-18/h10-12,14,18,22-23H,1-2,4-9,13,15H2,3H3
InChIKeyXOEKGKDBSBBVLR-UHFFFAOYSA-N
XLogP4.29
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.50
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The IUPAC name of 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal (CID 170102488) is 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal.
What is the SMILES notation for 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The canonical SMILES for 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal is C=C(NC)C(CCC=O)N1Cc2cc(CC3CCCC3)ccc2C1=C.
What is the InChIKey of 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
The InChIKey is XOEKGKDBSBBVLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N2O/c1-16(23-3)22(9-6-12-25)24-15-20-14-19(10-11-21(20)17(24)2)13-18-7-4-5-8-18/h10-12,14,18,22-23H,1-2,4-9,13,15H2,3H3.
What are the key properties of 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal?
4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal has a molecular weight of 338.50 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(cyclopentylmethyl)-3-methylidene-1H-isoindol-2-yl]-5-(methylamino)hex-5-enal is sourced from PubChem (CID 170102488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).