(E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

C30H29N3O3 — CID 135363954

IUPAC(E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(N2[C@@H](c3ccc(/C=C/C(=O)O)cc3)c3ccc(-c4cnn(C)c4)cc3C[C@@H]2C)cc1
InChIInChI=1S/C30H29N3O3/c1-20-16-24-17-23(25-18-31-32(2)19-25)9-14-28(24)30(33(20)26-10-12-27(36-3)13-11-26)22-7-4-21(5-8-22)6-15-29(34)35/h4-15,17-20,30H,16H2,1-3H3,(H,34,35)/b15-6+/t20-,30-/m0/s1
InChIKeyKCLCZHWSBDKATG-BBMJSSMLSA-N
MW479.58 g/mol
LogP5.73
Rot. Bonds6

About (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (PubChem CID 135363954) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
PubChem CID135363954
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Name(E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid
SMILESCOc1ccc(N2[C@@H](c3ccc(/C=C/C(=O)O)cc3)c3ccc(-c4cnn(C)c4)cc3C[C@@H]2C)cc1
InChIInChI=1S/C30H29N3O3/c1-20-16-24-17-23(25-18-31-32(2)19-25)9-14-28(24)30(33(20)26-10-12-27(36-3)13-11-26)22-7-4-21(5-8-22)6-15-29(34)35/h4-15,17-20,30H,16H2,1-3H3,(H,34,35)/b15-6+/t20-,30-/m0/s1
InChIKeyKCLCZHWSBDKATG-BBMJSSMLSA-N
XLogP5.73
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid (CID 135363954) is (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is COc1ccc(N2[C@@H](c3ccc(/C=C/C(=O)O)cc3)c3ccc(-c4cnn(C)c4)cc3C[C@@H]2C)cc1.
What is the InChIKey of (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is KCLCZHWSBDKATG-BBMJSSMLSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-20-16-24-17-23(25-18-31-32(2)19-25)9-14-28(24)30(33(20)26-10-12-27(36-3)13-11-26)22-7-4-21(5-8-22)6-15-29(34)35/h4-15,17-20,30H,16H2,1-3H3,(H,34,35)/b15-6+/t20-,30-/m0/s1.
What are the key properties of (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 479.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(1S,3S)-2-(4-methoxyphenyl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 135363954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).