6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one

C26H31ClN4O2 — CID 153342910

About 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one

6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one (PubChem CID 153342910) has the molecular formula C26H31ClN4O2 and a molecular weight of 467.01 g/mol. Its IUPAC name is 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 153342910
• Molecular Formula: C26H31ClN4O2
• Molecular Weight: 467.01 g/mol
• Exact Mass: 466.21
• IUPAC Name: 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one
• SMILES: C=C/C(=C\NC)Nc1cc2c(cc1Cl)CCN(CC(O)CN1CCc3ccccc3C1)C2=O
• InChI: InChI=1S/C26H31ClN4O2/c1-3-21(14-28-2)29-25-13-23-19(12-24(25)27)9-11-31(26(23)33)17-22(32)16-30-10-8-18-6-4-5-7-20(18)15-30/h3-7,12-14,22,28-29,32H,1,8-11,15-17H2,2H3/b21-14+
• InChIKey: ODKYSBKFVSQLCU-KGENOOAVSA-N
• XLogP: 3.42
• TPSA: 67.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.01
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one (CID 153342910) is 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one is C=C/C(=C\NC)Nc1cc2c(cc1Cl)CCN(CC(O)CN1CCc3ccccc3C1)C2=O.

What is the InChIKey of 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one?

The InChIKey is ODKYSBKFVSQLCU-KGENOOAVSA-N. The full InChI is InChI=1S/C26H31ClN4O2/c1-3-21(14-28-2)29-25-13-23-19(12-24(25)27)9-11-31(26(23)33)17-22(32)16-30-10-8-18-6-4-5-7-20(18)15-30/h3-7,12-14,22,28-29,32H,1,8-11,15-17H2,2H3/b21-14+.

What are the key properties of 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one?

6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one has a molecular weight of 467.01 g/mol, XLogP of 3.42, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-7-[[(1E)-1-(methylamino)buta-1,3-dien-2-yl]amino]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 153342910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).