2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide

C25H30N4O3 — CID 144972452

IUPAC2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide
SMILESC/C=C\C(=C/CC)\C(N)=C\C=C(/N)NC(=O)Cc1cc(C)cc2c1C(=O)N(C1CC1)C2=O
InChIInChI=1S/C25H30N4O3/c1-4-6-16(7-5-2)20(26)10-11-21(27)28-22(30)14-17-12-15(3)13-19-23(17)25(32)29(24(19)31)18-8-9-18/h4,6-7,10-13,18H,5,8-9,14,26-27H2,1-3H3,(H,28,30)/b6-4-,16-7+,20-10-,21-11+
InChIKeyRLUYMIIFZGOFHO-NHFMFHDMSA-N
MW434.54 g/mol
LogP2.97
Rot. Bonds8

About 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide

2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide (PubChem CID 144972452) has the molecular formula C25H30N4O3 and a molecular weight of 434.54 g/mol. Its IUPAC name is 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide.

Molecular Properties

Compound Name2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide
PubChem CID144972452
Molecular FormulaC25H30N4O3
Molecular Weight434.54 g/mol
Exact Mass434.23
IUPAC Name2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide
SMILESC/C=C\C(=C/CC)\C(N)=C\C=C(/N)NC(=O)Cc1cc(C)cc2c1C(=O)N(C1CC1)C2=O
InChIInChI=1S/C25H30N4O3/c1-4-6-16(7-5-2)20(26)10-11-21(27)28-22(30)14-17-12-15(3)13-19-23(17)25(32)29(24(19)31)18-8-9-18/h4,6-7,10-13,18H,5,8-9,14,26-27H2,1-3H3,(H,28,30)/b6-4-,16-7+,20-10-,21-11+
InChIKeyRLUYMIIFZGOFHO-NHFMFHDMSA-N
XLogP2.97
TPSA118.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide?
The IUPAC name of 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide (CID 144972452) is 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide.
What is the SMILES notation for 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide?
The canonical SMILES for 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide is C/C=C\C(=C/CC)\C(N)=C\C=C(/N)NC(=O)Cc1cc(C)cc2c1C(=O)N(C1CC1)C2=O.
What is the InChIKey of 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide?
The InChIKey is RLUYMIIFZGOFHO-NHFMFHDMSA-N. The full InChI is InChI=1S/C25H30N4O3/c1-4-6-16(7-5-2)20(26)10-11-21(27)28-22(30)14-17-12-15(3)13-19-23(17)25(32)29(24(19)31)18-8-9-18/h4,6-7,10-13,18H,5,8-9,14,26-27H2,1-3H3,(H,28,30)/b6-4-,16-7+,20-10-,21-11+.
What are the key properties of 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide?
2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide has a molecular weight of 434.54 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclopropyl-6-methyl-1,3-dioxoisoindol-4-yl)-N-[(1E,3Z,5E)-1,4-diamino-5-[(Z)-prop-1-enyl]octa-1,3,5-trienyl]acetamide is sourced from PubChem (CID 144972452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).