[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

C29H36N2O5 — CID 70340714

IUPAC[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)O[C@]12CC[C@@H](N(C)C(=O)/C=C/c3ccoc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C29H36N2O5/c1-21(32)36-29-12-10-25(30(2)27(34)9-8-23-11-15-35-19-23)17-28(29,24-4-3-5-26(33)16-24)13-14-31(20-29)18-22-6-7-22/h3-5,8-9,11,15-16,19,22,25,33H,6-7,10,12-14,17-18,20H2,1-2H3/b9-8+/t25-,28+,29+/m1/s1
InChIKeyOWBGBDIZIRZTTL-JETYAUALSA-N
MW492.62 g/mol
LogP4.36
Rot. Bonds7

About [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate

[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70340714) has the molecular formula C29H36N2O5 and a molecular weight of 492.62 g/mol. Its IUPAC name is [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID70340714
Molecular FormulaC29H36N2O5
Molecular Weight492.62 g/mol
Exact Mass492.26
IUPAC Name[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
SMILESCC(=O)O[C@]12CC[C@@H](N(C)C(=O)/C=C/c3ccoc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C29H36N2O5/c1-21(32)36-29-12-10-25(30(2)27(34)9-8-23-11-15-35-19-23)17-28(29,24-4-3-5-26(33)16-24)13-14-31(20-29)18-22-6-7-22/h3-5,8-9,11,15-16,19,22,25,33H,6-7,10,12-14,17-18,20H2,1-2H3/b9-8+/t25-,28+,29+/m1/s1
InChIKeyOWBGBDIZIRZTTL-JETYAUALSA-N
XLogP4.36
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.62
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70340714) is [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is CC(=O)O[C@]12CC[C@@H](N(C)C(=O)/C=C/c3ccoc3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.
What is the InChIKey of [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is OWBGBDIZIRZTTL-JETYAUALSA-N. The full InChI is InChI=1S/C29H36N2O5/c1-21(32)36-29-12-10-25(30(2)27(34)9-8-23-11-15-35-19-23)17-28(29,24-4-3-5-26(33)16-24)13-14-31(20-29)18-22-6-7-22/h3-5,8-9,11,15-16,19,22,25,33H,6-7,10,12-14,17-18,20H2,1-2H3/b9-8+/t25-,28+,29+/m1/s1.
What are the key properties of [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 492.62 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,8aR)-2-(cyclopropylmethyl)-6-[[(E)-3-(furan-3-yl)prop-2-enoyl]-methylamino]-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70340714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).