7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one

C31H29NO6 — CID 2158182

About 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one

7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (PubChem CID 2158182) has the molecular formula C31H29NO6 and a molecular weight of 511.57 g/mol. Its IUPAC name is 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.

Molecular Properties

• Compound Name: 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
• PubChem CID: 2158182
• Molecular Formula: C31H29NO6
• Molecular Weight: 511.57 g/mol
• Exact Mass: 511.20
• IUPAC Name: 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one
• SMILES: COc1cc2c(cc1OC)[C@@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)/C=C/c1ccccc1)CC2
• InChI: InChI=1S/C31H29NO6/c1-20-15-31(34)38-27-17-23(10-11-24(20)27)37-19-26-25-18-29(36-3)28(35-2)16-22(25)13-14-32(26)30(33)12-9-21-7-5-4-6-8-21/h4-12,15-18,26H,13-14,19H2,1-3H3/b12-9+/t26-/m1/s1
• InChIKey: PQRXTCNZOUHNNT-CJVCNUQRSA-N
• XLogP: 5.34
• TPSA: 78.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.57
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?

The IUPAC name of 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one (CID 2158182) is 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one.

What is the SMILES notation for 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?

The canonical SMILES for 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is COc1cc2c(cc1OC)[C@@H](COc1ccc3c(C)cc(=O)oc3c1)N(C(=O)/C=C/c1ccccc1)CC2.

What is the InChIKey of 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?

The InChIKey is PQRXTCNZOUHNNT-CJVCNUQRSA-N. The full InChI is InChI=1S/C31H29NO6/c1-20-15-31(34)38-27-17-23(10-11-24(20)27)37-19-26-25-18-29(36-3)28(35-2)16-22(25)13-14-32(26)30(33)12-9-21-7-5-4-6-8-21/h4-12,15-18,26H,13-14,19H2,1-3H3/b12-9+/t26-/m1/s1.

What are the key properties of 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one?

7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one has a molecular weight of 511.57 g/mol, XLogP of 5.34, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[(1S)-6,7-dimethoxy-2-[(E)-3-phenylprop-2-enoyl]-3,4-dihydro-1H-isoquinolin-1-yl]methoxy]-4-methylchromen-2-one is sourced from PubChem (CID 2158182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).