(E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

C23H27NO3 — CID 127034419

IUPAC(E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCc1c(O)ccc2c1CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C23H27NO3/c1-15(2)14-24-13-12-19-16(3)21(25)10-9-20(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,15,23,25H,12-14H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
InChIKeyGXHVLFQIBPXKMS-ZWPAVUJESA-N
MW365.47 g/mol
LogP4.40
Rot. Bonds5

About (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 127034419) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID127034419
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name(E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCc1c(O)ccc2c1CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1
InChIInChI=1S/C23H27NO3/c1-15(2)14-24-13-12-19-16(3)21(25)10-9-20(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,15,23,25H,12-14H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1
InChIKeyGXHVLFQIBPXKMS-ZWPAVUJESA-N
XLogP4.40
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Apomorphine
CID 6005
N-n-propylnorapomorphine
CID 167715
PM 1000
CID 3082625
(R)-(-)-11-hydroxy-N-n-propylnoraporphine
CID 10333842
(+-)-Apomorphine
CID 2215
S-(+)-Apomorphine
CID 736083
(R)-(-)-2-Methyl-apomorphine hydrochloride
CID 44567292
(E)-3-[4-[(1R,3R)-6-hydroxy-3-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 127034153
(6aR)-6-prop-2-enyl-5,6,6a,7-tetrahydro-4H-dibenzo[de,g]quinolin-11-ol
CID 3083157
10-Methyl-11-hydroxyaporphine
CID 13994416
Tetrahydroisoquinoline 40
CID 118166622
(E)-3-[4-[6-hydroxy-1-methyl-2-[4-(2-methylpropyl)phenyl]-3,4-dihydroisoquinolin-1-yl]phenyl]prop-2-enoic acid
CID 118166734

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 127034419) is (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is Cc1c(O)ccc2c1CCN(CC(C)C)[C@@H]2c1ccc(/C=C/C(=O)O)cc1.
What is the InChIKey of (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is GXHVLFQIBPXKMS-ZWPAVUJESA-N. The full InChI is InChI=1S/C23H27NO3/c1-15(2)14-24-13-12-19-16(3)21(25)10-9-20(19)23(24)18-7-4-17(5-8-18)6-11-22(26)27/h4-11,15,23,25H,12-14H2,1-3H3,(H,26,27)/b11-6+/t23-/m1/s1.
What are the key properties of (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 365.47 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1R)-6-hydroxy-5-methyl-2-(2-methylpropyl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 127034419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).