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

C29H35BrN2O4S — CID 70338681

IUPAC[(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-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/c3cc(Br)cs3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C29H35BrN2O4S/c1-20(33)36-29-11-10-24(31(2)27(35)9-8-26-15-23(30)18-37-26)16-28(29,22-4-3-5-25(34)14-22)12-13-32(19-29)17-21-6-7-21/h3-5,8-9,14-15,18,21,24,34H,6-7,10-13,16-17,19H2,1-2H3/b9-8+/t24-,28+,29+/m1/s1
InChIKeyJULXFGKSCJCDNZ-OFRHMGEDSA-N
MW587.58 g/mol
LogP5.60
Rot. Bonds7

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

[(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (PubChem CID 70338681) has the molecular formula C29H35BrN2O4S and a molecular weight of 587.58 g/mol. Its IUPAC name is [(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.

Molecular Properties

Compound Name[(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate
PubChem CID70338681
Molecular FormulaC29H35BrN2O4S
Molecular Weight587.58 g/mol
Exact Mass586.15
IUPAC Name[(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-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/c3cc(Br)cs3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2
InChIInChI=1S/C29H35BrN2O4S/c1-20(33)36-29-11-10-24(31(2)27(35)9-8-26-15-23(30)18-37-26)16-28(29,22-4-3-5-25(34)14-22)12-13-32(19-29)17-21-6-7-21/h3-5,8-9,14-15,18,21,24,34H,6-7,10-13,16-17,19H2,1-2H3/b9-8+/t24-,28+,29+/m1/s1
InChIKeyJULXFGKSCJCDNZ-OFRHMGEDSA-N
XLogP5.60
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.58
LogP ≤ 55.60
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)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-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)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The IUPAC name of [(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate (CID 70338681) is [(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate.
What is the SMILES notation for [(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The canonical SMILES for [(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-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/c3cc(Br)cs3)C[C@]1(c1cccc(O)c1)CCN(CC1CC1)C2.
What is the InChIKey of [(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
The InChIKey is JULXFGKSCJCDNZ-OFRHMGEDSA-N. The full InChI is InChI=1S/C29H35BrN2O4S/c1-20(33)36-29-11-10-24(31(2)27(35)9-8-26-15-23(30)18-37-26)16-28(29,22-4-3-5-25(34)14-22)12-13-32(19-29)17-21-6-7-21/h3-5,8-9,14-15,18,21,24,34H,6-7,10-13,16-17,19H2,1-2H3/b9-8+/t24-,28+,29+/m1/s1.
What are the key properties of [(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate?
[(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate has a molecular weight of 587.58 g/mol, XLogP of 5.60, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aS,6R,8aR)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]-methylamino]-2-(cyclopropylmethyl)-4a-(3-hydroxyphenyl)-3,4,5,6,7,8-hexahydro-1H-isoquinolin-8a-yl] acetate is sourced from PubChem (CID 70338681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).