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

C32H47N3O6 — CID 57395193

IUPAC(3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CCO/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIInChI=1S/C28H36N2O6.C4H11N/c1-5-34-14-13-27(31)30-18-22-16-23(11-10-21(22)17-25(30)28(32)33)35-15-12-24-20(4)36-26(29-24)9-7-6-8-19(2)3;1-4(2,3)5/h7,9-11,13-14,16,19,25H,5-6,8,12,15,17-18H2,1-4H3,(H,32,33);5H2,1-3H3/b9-7+,14-13+;/t25-;/m0./s1
InChIKeyFHJPLURJYMYFTI-ANELPYDYSA-N
MW569.74 g/mol
LogP5.69
Rot. Bonds12

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

(3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (PubChem CID 57395193) has the molecular formula C32H47N3O6 and a molecular weight of 569.74 g/mol. Its IUPAC name is (3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-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-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
PubChem CID57395193
Molecular FormulaC32H47N3O6
Molecular Weight569.74 g/mol
Exact Mass569.35
IUPAC Name(3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine
SMILESCC(C)(C)N.CCO/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O
InChIInChI=1S/C28H36N2O6.C4H11N/c1-5-34-14-13-27(31)30-18-22-16-23(11-10-21(22)17-25(30)28(32)33)35-15-12-24-20(4)36-26(29-24)9-7-6-8-19(2)3;1-4(2,3)5/h7,9-11,13-14,16,19,25H,5-6,8,12,15,17-18H2,1-4H3,(H,32,33);5H2,1-3H3/b9-7+,14-13+;/t25-;/m0./s1
InChIKeyFHJPLURJYMYFTI-ANELPYDYSA-N
XLogP5.69
TPSA128.12 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.74
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-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-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine (CID 57395193) is (3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-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-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-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-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine is CC(C)(C)N.CCO/C=C/C(=O)N1Cc2cc(OCCc3nc(/C=C/CCC(C)C)oc3C)ccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
The InChIKey is FHJPLURJYMYFTI-ANELPYDYSA-N. The full InChI is InChI=1S/C28H36N2O6.C4H11N/c1-5-34-14-13-27(31)30-18-22-16-23(11-10-21(22)17-25(30)28(32)33)35-15-12-24-20(4)36-26(29-24)9-7-6-8-19(2)3;1-4(2,3)5/h7,9-11,13-14,16,19,25H,5-6,8,12,15,17-18H2,1-4H3,(H,32,33);5H2,1-3H3/b9-7+,14-13+;/t25-;/m0./s1.
What are the key properties of (3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-1-enyl]-1,3-oxazol-4-yl]ethoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;2-methylpropan-2-amine?
(3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-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 569.74 g/mol, XLogP of 5.69, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(E)-3-ethoxyprop-2-enoyl]-7-[2-[5-methyl-2-[(E)-5-methylhex-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 57395193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).