1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide

C27H23Cl2N3O2 — CID 152677178

About 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide

1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide (PubChem CID 152677178) has the molecular formula C27H23Cl2N3O2 and a molecular weight of 492.41 g/mol. Its IUPAC name is 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide.

Molecular Properties

• Compound Name: 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide
• PubChem CID: 152677178
• Molecular Formula: C27H23Cl2N3O2
• Molecular Weight: 492.41 g/mol
• Exact Mass: 491.12
• IUPAC Name: 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide
• SMILES: CN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)ccc2c(-c3cc(Cl)cc(Cl)c3)nccc12
• InChI: InChI=1S/C27H23Cl2N3O2/c1-32(2)26-20-9-11-30-25(16-13-17(28)15-18(29)14-16)19(20)7-8-22(26)27(33)31-23-10-12-34-24-6-4-3-5-21(23)24/h3-9,11,13-15,23H,10,12H2,1-2H3,(H,31,33)/t23-/m0/s1
• InChIKey: ZMTNXDVAJNQKKK-QHCPKHFHSA-N
• XLogP: 6.53
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.41
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide?

The IUPAC name of 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide (CID 152677178) is 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide.

What is the SMILES notation for 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide?

The canonical SMILES for 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide is CN(C)c1c(C(=O)N[C@H]2CCOc3ccccc32)ccc2c(-c3cc(Cl)cc(Cl)c3)nccc12.

What is the InChIKey of 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide?

The InChIKey is ZMTNXDVAJNQKKK-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H23Cl2N3O2/c1-32(2)26-20-9-11-30-25(16-13-17(28)15-18(29)14-16)19(20)7-8-22(26)27(33)31-23-10-12-34-24-6-4-3-5-21(23)24/h3-9,11,13-15,23H,10,12H2,1-2H3,(H,31,33)/t23-/m0/s1.

What are the key properties of 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide?

1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide has a molecular weight of 492.41 g/mol, XLogP of 6.53, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,5-dichlorophenyl)-N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-5-(dimethylamino)isoquinoline-6-carboxamide is sourced from PubChem (CID 152677178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).