2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

C25H30ClN3O3 — CID 112794635

IUPAC2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C25H30ClN3O3/c1-25(2,28-11-13-32-14-12-28)17-27-23(30)22-15-18-7-3-4-8-19(18)16-29(22)24(31)20-9-5-6-10-21(20)26/h3-10,22H,11-17H2,1-2H3,(H,27,30)
InChIKeyWIQVTUGTDPOALG-UHFFFAOYSA-N
MW455.99 g/mol
LogP3.13
Rot. Bonds5

About 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 112794635) has the molecular formula C25H30ClN3O3 and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID112794635
Molecular FormulaC25H30ClN3O3
Molecular Weight455.99 g/mol
Exact Mass455.20
IUPAC Name2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCC(C)(CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)N1CCOCC1
InChIInChI=1S/C25H30ClN3O3/c1-25(2,28-11-13-32-14-12-28)17-27-23(30)22-15-18-7-3-4-8-19(18)16-29(22)24(31)20-9-5-6-10-21(20)26/h3-10,22H,11-17H2,1-2H3,(H,27,30)
InChIKeyWIQVTUGTDPOALG-UHFFFAOYSA-N
XLogP3.13
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.99
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 112794635) is 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is CC(C)(CNC(=O)C1Cc2ccccc2CN1C(=O)c1ccccc1Cl)N1CCOCC1.
What is the InChIKey of 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is WIQVTUGTDPOALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30ClN3O3/c1-25(2,28-11-13-32-14-12-28)17-27-23(30)22-15-18-7-3-4-8-19(18)16-29(22)24(31)20-9-5-6-10-21(20)26/h3-10,22H,11-17H2,1-2H3,(H,27,30).
What are the key properties of 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 455.99 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorobenzoyl)-N-(2-methyl-2-morpholin-4-ylpropyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 112794635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).