(3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

About (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 54672066) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name	(3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID	54672066
Molecular Formula	C27H30N2O5
Molecular Weight	462.55 g/mol
Exact Mass	462.22
IUPAC Name	(3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILES	C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C4CC4)oc3C)ccc2C[C@H]1C(=O)O
InChI	InChI=1S/C27H30N2O5/c1-3-4-5-6-26(30)29-17-21-15-22(11-10-20(21)16-24(29)27(31)32)33-14-13-23-18(2)34-25(28-23)12-9-19-7-8-19/h3-6,9-12,15,19,24H,7-8,13-14,16-17H2,1-2H3,(H,31,32)/b4-3+,6-5+,12-9+/t24-/m0/s1
InChIKey	KJSKIIFNLBFISV-ATLPDDSTSA-N
XLogP	4.50
TPSA	92.87 Å²
H-Bond Donors	1
H-Bond Acceptors	5
Rotatable Bonds	9
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 54672066) is (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C4CC4)oc3C)ccc2C[C@H]1C(=O)O.

What is the InChIKey of (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is KJSKIIFNLBFISV-ATLPDDSTSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-3-4-5-6-26(30)29-17-21-15-22(11-10-20(21)16-24(29)27(31)32)33-14-13-23-18(2)34-25(28-23)12-9-19-7-8-19/h3-6,9-12,15,19,24H,7-8,13-14,16-17H2,1-2H3,(H,31,32)/b4-3+,6-5+,12-9+/t24-/m0/s1.

What are the key properties of (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

(3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 462.55 g/mol, XLogP of 4.50, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-7-[2-[2-[(E)-2-cyclopropylethenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 54672066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).