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

C33H47N3O5 — CID 57391787

IUPAC(3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-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)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIInChI=1S/C29H36N2O5.C4H11N/c1-6-8-9-10-27(32)31-19-22-17-23(12-11-21(22)18-25(31)28(33)34)35-16-14-24-20(3)36-26(30-24)13-15-29(4,5)7-2;1-4(2,3)5/h6,8-13,15,17,25H,7,14,16,18-19H2,1-5H3,(H,33,34);5H2,1-3H3/b8-6+,10-9+,15-13+;/t25-;/m0./s1
InChIKeyPKBVKAPKPOKITO-PRGXZJRWSA-N
MW565.76 g/mol
LogP6.27
Rot. Bonds10

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

(3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (PubChem CID 57391787) has the molecular formula C33H47N3O5 and a molecular weight of 565.76 g/mol. Its IUPAC name is (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine.

Molecular Properties

Compound Name(3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
PubChem CID57391787
Molecular FormulaC33H47N3O5
Molecular Weight565.76 g/mol
Exact Mass565.35
IUPAC Name(3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-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)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N
InChIInChI=1S/C29H36N2O5.C4H11N/c1-6-8-9-10-27(32)31-19-22-17-23(12-11-21(22)18-25(31)28(33)34)35-16-14-24-20(3)36-26(30-24)13-15-29(4,5)7-2;1-4(2,3)5/h6,8-13,15,17,25H,7,14,16,18-19H2,1-5H3,(H,33,34);5H2,1-3H3/b8-6+,10-9+,15-13+;/t25-;/m0./s1
InChIKeyPKBVKAPKPOKITO-PRGXZJRWSA-N
XLogP6.27
TPSA118.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.76
LogP ≤ 56.27
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'}

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The IUPAC name of (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (CID 57391787) is (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine.
What is the SMILES notation for (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The canonical SMILES for (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-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)CC)oc3C)ccc2C[C@H]1C(=O)O.CC(C)(C)N.
What is the InChIKey of (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The InChIKey is PKBVKAPKPOKITO-PRGXZJRWSA-N. The full InChI is InChI=1S/C29H36N2O5.C4H11N/c1-6-8-9-10-27(32)31-19-22-17-23(12-11-21(22)18-25(31)28(33)34)35-16-14-24-20(3)36-26(30-24)13-15-29(4,5)7-2;1-4(2,3)5/h6,8-13,15,17,25H,7,14,16,18-19H2,1-5H3,(H,33,34);5H2,1-3H3/b8-6+,10-9+,15-13+;/t25-;/m0./s1.
What are the key properties of (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
(3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine has a molecular weight of 565.76 g/mol, XLogP of 6.27, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-[2-[2-[(E)-3,3-dimethylpent-1-enyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-[(2E,4E)-hexa-2,4-dienoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine is sourced from PubChem (CID 57391787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).