(E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid

C32H37N3O2 — CID 163776163

About (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid

(E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid (PubChem CID 163776163) has the molecular formula C32H37N3O2 and a molecular weight of 495.67 g/mol. Its IUPAC name is (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
• PubChem CID: 163776163
• Molecular Formula: C32H37N3O2
• Molecular Weight: 495.67 g/mol
• Exact Mass: 495.29
• IUPAC Name: (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid
• SMILES: C[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](C2C=CC(/C=C/C(=O)O)=CC2)N1C1CC=C(C2CC2)CC1
• InChI: InChI=1S/C32H37N3O2/c1-21-17-27-18-26(28-19-33-34(2)20-28)12-15-30(27)32(25-6-3-22(4-7-25)5-16-31(36)37)35(21)29-13-10-24(11-14-29)23-8-9-23/h3-6,10,12,15-16,18-21,23,25,29,32H,7-9,11,13-14,17H2,1-2H3,(H,36,37)/b16-5+/t21-,25?,29?,32-/m1/s1
• InChIKey: MKQVDQXJQAMPMF-TWAVFWRWSA-N
• XLogP: 6.41
• TPSA: 58.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.67
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid (CID 163776163) is (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid is C[C@@H]1Cc2cc(-c3cnn(C)c3)ccc2[C@@H](C2C=CC(/C=C/C(=O)O)=CC2)N1C1CC=C(C2CC2)CC1.

What is the InChIKey of (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?

The InChIKey is MKQVDQXJQAMPMF-TWAVFWRWSA-N. The full InChI is InChI=1S/C32H37N3O2/c1-21-17-27-18-26(28-19-33-34(2)20-28)12-15-30(27)32(25-6-3-22(4-7-25)5-16-31(36)37)35(21)29-13-10-24(11-14-29)23-8-9-23/h3-6,10,12,15-16,18-21,23,25,29,32H,7-9,11,13-14,17H2,1-2H3,(H,36,37)/b16-5+/t21-,25?,29?,32-/m1/s1.

What are the key properties of (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid?

(E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid has a molecular weight of 495.67 g/mol, XLogP of 6.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[(1R,3R)-2-(4-cyclopropylcyclohex-3-en-1-yl)-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-1-yl]cyclohexa-1,5-dien-1-yl]prop-2-enoic acid is sourced from PubChem (CID 163776163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).