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

C31H43N3O5 — CID 57395238

IUPAC(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
SMILESC/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIInChI=1S/C27H32N2O5.C4H11N/c1-5-6-7-8-26(30)29-17-21-15-22(11-10-20(21)16-24(29)27(31)32)33-14-13-23-19(4)34-25(28-23)12-9-18(2)3;1-4(2,3)5/h5-12,15,18,24H,13-14,16-17H2,1-4H3,(H,31,32);5H2,1-3H3/b6-5+,8-7+,12-9+;/t24-;/m0./s1
InChIKeyAKXRQCXICDJIPB-ZOMMWANESA-N
MW537.70 g/mol
LogP5.49
Rot. Bonds9

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

(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (PubChem CID 57395238) has the molecular formula C31H43N3O5 and a molecular weight of 537.70 g/mol. Its IUPAC name is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
PubChem CID57395238
Molecular FormulaC31H43N3O5
Molecular Weight537.70 g/mol
Exact Mass537.32
IUPAC Name(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
SMILESC/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIInChI=1S/C27H32N2O5.C4H11N/c1-5-6-7-8-26(30)29-17-21-15-22(11-10-20(21)16-24(29)27(31)32)33-14-13-23-19(4)34-25(28-23)12-9-18(2)3;1-4(2,3)5/h5-12,15,18,24H,13-14,16-17H2,1-4H3,(H,31,32);5H2,1-3H3/b6-5+,8-7+,12-9+;/t24-;/m0./s1
InChIKeyAKXRQCXICDJIPB-ZOMMWANESA-N
XLogP5.49
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.70
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The IUPAC name of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (CID 57395238) is (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine.
What is the SMILES notation for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The canonical SMILES for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine is C/C=C/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/C(C)C)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N.
What is the InChIKey of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The InChIKey is AKXRQCXICDJIPB-ZOMMWANESA-N. The full InChI is InChI=1S/C27H32N2O5.C4H11N/c1-5-6-7-8-26(30)29-17-21-15-22(11-10-20(21)16-24(29)27(31)32)33-14-13-23-19(4)34-25(28-23)12-9-18(2)3;1-4(2,3)5/h5-12,15,18,24H,13-14,16-17H2,1-4H3,(H,31,32);5H2,1-3H3/b6-5+,8-7+,12-9+;/t24-;/m0./s1.
What are the key properties of (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
(3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine has a molecular weight of 537.70 g/mol, XLogP of 5.49, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2E,4E)-hexa-2,4-dienoyl]-7-[2-[5-methyl-2-[(E)-3-methylbut-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine is sourced from PubChem (CID 57395238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).