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

C30H36N2O5 — CID 54672148

IUPAC(3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C\C4CCCC4)oc3C)ccc2C[C@H]1C(=O)O
InChIInChI=1S/C30H36N2O5/c1-4-5-6-11-28(33)32-19-24-17-25(13-12-23(24)18-27(32)30(34)35)36-15-14-26-21(3)37-29(31-26)20(2)16-22-9-7-8-10-22/h4-6,11-13,16-17,22,27H,7-10,14-15,18-19H2,1-3H3,(H,34,35)/b5-4+,11-6+,20-16-/t27-/m0/s1
InChIKeyMQOFOZQTDVXICH-ISNJSYEQSA-N
MW504.63 g/mol
LogP5.67
Rot. Bonds9

About (3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-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-[(Z)-1-cyclopentylprop-1-en-2-yl]-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 54672148) has the molecular formula C30H36N2O5 and a molecular weight of 504.63 g/mol. Its IUPAC name is (3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-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-[(Z)-1-cyclopentylprop-1-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID54672148
Molecular FormulaC30H36N2O5
Molecular Weight504.63 g/mol
Exact Mass504.26
IUPAC Name(3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESC/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C(C)=C\C4CCCC4)oc3C)ccc2C[C@H]1C(=O)O
InChIInChI=1S/C30H36N2O5/c1-4-5-6-11-28(33)32-19-24-17-25(13-12-23(24)18-27(32)30(34)35)36-15-14-26-21(3)37-29(31-26)20(2)16-22-9-7-8-10-22/h4-6,11-13,16-17,22,27H,7-10,14-15,18-19H2,1-3H3,(H,34,35)/b5-4+,11-6+,20-16-/t27-/m0/s1
InChIKeyMQOFOZQTDVXICH-ISNJSYEQSA-N
XLogP5.67
TPSA92.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.63
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-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-[(Z)-1-cyclopentylprop-1-en-2-yl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 54672148) is (3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-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-[(Z)-1-cyclopentylprop-1-en-2-yl]-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-[(Z)-1-cyclopentylprop-1-en-2-yl]-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)=C\C4CCCC4)oc3C)ccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-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 MQOFOZQTDVXICH-ISNJSYEQSA-N. The full InChI is InChI=1S/C30H36N2O5/c1-4-5-6-11-28(33)32-19-24-17-25(13-12-23(24)18-27(32)30(34)35)36-15-14-26-21(3)37-29(31-26)20(2)16-22-9-7-8-10-22/h4-6,11-13,16-17,22,27H,7-10,14-15,18-19H2,1-3H3,(H,34,35)/b5-4+,11-6+,20-16-/t27-/m0/s1.
What are the key properties of (3S)-7-[2-[2-[(Z)-1-cyclopentylprop-1-en-2-yl]-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-[(Z)-1-cyclopentylprop-1-en-2-yl]-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 504.63 g/mol, XLogP of 5.67, 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-[(Z)-1-cyclopentylprop-1-en-2-yl]-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 54672148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).