[3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

C27H31BrN2O3S — CID 18661859

IUPAC[3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)/C=C/c3cc(Br)cs3)CC[C@@H]2C1
InChIInChI=1S/C27H31BrN2O3S/c1-3-12-30-13-11-27(20-5-4-6-24(14-20)33-19(2)31)16-23(8-7-21(27)17-30)29-26(32)10-9-25-15-22(28)18-34-25/h3-6,9-10,14-15,18,21,23H,1,7-8,11-13,16-17H2,2H3,(H,29,32)/b10-9+/t21-,23+,27+/m1/s1
InChIKeyNZUXVYLSKDHPAW-ZQNKJLMYSA-N
MW543.53 g/mol
LogP5.56
Rot. Bonds7

About [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate

[3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (PubChem CID 18661859) has the molecular formula C27H31BrN2O3S and a molecular weight of 543.53 g/mol. Its IUPAC name is [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
PubChem CID18661859
Molecular FormulaC27H31BrN2O3S
Molecular Weight543.53 g/mol
Exact Mass542.12
IUPAC Name[3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
SMILESC=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)/C=C/c3cc(Br)cs3)CC[C@@H]2C1
InChIInChI=1S/C27H31BrN2O3S/c1-3-12-30-13-11-27(20-5-4-6-24(14-20)33-19(2)31)16-23(8-7-21(27)17-30)29-26(32)10-9-25-15-22(28)18-34-25/h3-6,9-10,14-15,18,21,23H,1,7-8,11-13,16-17H2,2H3,(H,29,32)/b10-9+/t21-,23+,27+/m1/s1
InChIKeyNZUXVYLSKDHPAW-ZQNKJLMYSA-N
XLogP5.56
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.53
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[(4aR,6R,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70340016
(E)-N-[(4aR,6S,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 18661887
N-[(4aR,6R,8aS)-4a-(3-hydroxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 67668815
(E)-N-[4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(3-hydroxyphenyl)prop-2-enamide
CID 22441342
[3-[6-(6-phenylhexanoylamino)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441254
(E)-N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]-3-(4-bromothiophen-2-yl)-N-methylprop-2-enamide
CID 18661913
[3-[2-(cyclopropylmethyl)-6-[[(E)-3-(3-hydroxyphenyl)prop-2-enoyl]amino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441375
[3-[(4aR,6S,8aS)-2-(cyclopropylmethyl)-6-[3-(3-methoxyphenyl)prop-2-enoylamino]-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 70339666
[3-[6-[2-(4-bromothiophen-2-yl)prop-2-enoylamino]-2-(cyclopropylmethyl)-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate
CID 22441251
(E)-N-[(4aS,6S,8aR)-8a-hydroxy-4a-(3-hydroxyphenyl)-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-6-yl]-3-(4-bromothiophen-2-yl)prop-2-enamide
CID 70340592
benzyl N-[(4aR,6S,8aS)-4a-(3-methoxyphenyl)-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-6-yl]carbamate
CID 57160452
[3-[8a-methoxy-6-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-2-prop-2-enyl-3,4,5,6,7,8-hexahydro-1H-isoquinolin-4a-yl]phenyl] acetate
CID 22441417

Frequently Asked Questions

What is the IUPAC name of [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The IUPAC name of [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate (CID 18661859) is [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate.
What is the SMILES notation for [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The canonical SMILES for [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is C=CCN1CC[C@@]2(c3cccc(OC(C)=O)c3)C[C@@H](NC(=O)/C=C/c3cc(Br)cs3)CC[C@@H]2C1.
What is the InChIKey of [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
The InChIKey is NZUXVYLSKDHPAW-ZQNKJLMYSA-N. The full InChI is InChI=1S/C27H31BrN2O3S/c1-3-12-30-13-11-27(20-5-4-6-24(14-20)33-19(2)31)16-23(8-7-21(27)17-30)29-26(32)10-9-25-15-22(28)18-34-25/h3-6,9-10,14-15,18,21,23H,1,7-8,11-13,16-17H2,2H3,(H,29,32)/b10-9+/t21-,23+,27+/m1/s1.
What are the key properties of [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate?
[3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate has a molecular weight of 543.53 g/mol, XLogP of 5.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4aR,6S,8aS)-6-[[(E)-3-(4-bromothiophen-2-yl)prop-2-enoyl]amino]-2-prop-2-enyl-1,3,4,5,6,7,8,8a-octahydroisoquinolin-4a-yl]phenyl] acetate is sourced from PubChem (CID 18661859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).