2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile

C33H37ClN6O2 — CID 176669768

About 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile

2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile (PubChem CID 176669768) has the molecular formula C33H37ClN6O2 and a molecular weight of 585.15 g/mol. Its IUPAC name is 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile
• PubChem CID: 176669768
• Molecular Formula: C33H37ClN6O2
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.27
• IUPAC Name: 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile
• SMILES: [H]/N=C/C(=O)N1CCN(c2cc(OCC3CCCN3C)cc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N
• InChI: InChI=1S/C33H37ClN6O2/c1-37-13-4-7-26(37)22-42-27-17-24-20-38(30-9-3-6-23-5-2-8-29(34)33(23)30)14-11-28(24)31(18-27)39-15-16-40(32(41)19-36)25(21-39)10-12-35/h2-3,5-6,8-9,17-19,25-26,36H,4,7,10-11,13-16,20-22H2,1H3/b36-19+
• InChIKey: FNXMWZHDIRNSSQ-ODNPBWNPSA-N
• XLogP: 5.11
• TPSA: 86.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile?

The IUPAC name of 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile (CID 176669768) is 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile.

What is the SMILES notation for 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile?

The canonical SMILES for 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile is [H]/N=C/C(=O)N1CCN(c2cc(OCC3CCCN3C)cc3c2CCN(c2cccc4cccc(Cl)c24)C3)CC1CC#N.

What is the InChIKey of 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile?

The InChIKey is FNXMWZHDIRNSSQ-ODNPBWNPSA-N. The full InChI is InChI=1S/C33H37ClN6O2/c1-37-13-4-7-26(37)22-42-27-17-24-20-38(30-9-3-6-23-5-2-8-29(34)33(23)30)14-11-28(24)31(18-27)39-15-16-40(32(41)19-36)25(21-39)10-12-35/h2-3,5-6,8-9,17-19,25-26,36H,4,7,10-11,13-16,20-22H2,1H3/b36-19+.

What are the key properties of 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile?

2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile has a molecular weight of 585.15 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(8-chloronaphthalen-1-yl)-7-[(1-methylpyrrolidin-2-yl)methoxy]-3,4-dihydro-1H-isoquinolin-5-yl]-1-(2-iminoacetyl)piperazin-2-yl]acetonitrile is sourced from PubChem (CID 176669768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).