2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

C32H39N3O3 — CID 22888395

IUPAC2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C32H39N3O3/c1-23(2)34(24(3)4)20-18-33-31(36)30-29-16-15-28(38-22-25-11-7-5-8-12-25)21-27(29)17-19-35(30)32(37)26-13-9-6-10-14-26/h5-16,21,23-24,30H,17-20,22H2,1-4H3,(H,33,36)
InChIKeyUJJFSRCWZSHMHD-UHFFFAOYSA-N
MW513.68 g/mol
LogP5.24
Rot. Bonds10

About 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide

2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 22888395) has the molecular formula C32H39N3O3 and a molecular weight of 513.68 g/mol. Its IUPAC name is 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID22888395
Molecular FormulaC32H39N3O3
Molecular Weight513.68 g/mol
Exact Mass513.30
IUPAC Name2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)c1ccccc1)C(C)C
InChIInChI=1S/C32H39N3O3/c1-23(2)34(24(3)4)20-18-33-31(36)30-29-16-15-28(38-22-25-11-7-5-8-12-25)21-27(29)17-19-35(30)32(37)26-13-9-6-10-14-26/h5-16,21,23-24,30H,17-20,22H2,1-4H3,(H,33,36)
InChIKeyUJJFSRCWZSHMHD-UHFFFAOYSA-N
XLogP5.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.68
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 22888395) is 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is CC(C)N(CCNC(=O)C1c2ccc(OCc3ccccc3)cc2CCN1C(=O)c1ccccc1)C(C)C.
What is the InChIKey of 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is UJJFSRCWZSHMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N3O3/c1-23(2)34(24(3)4)20-18-33-31(36)30-29-16-15-28(38-22-25-11-7-5-8-12-25)21-27(29)17-19-35(30)32(37)26-13-9-6-10-14-26/h5-16,21,23-24,30H,17-20,22H2,1-4H3,(H,33,36).
What are the key properties of 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide?
2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 513.68 g/mol, XLogP of 5.24, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-N-[2-[di(propan-2-yl)amino]ethyl]-6-phenylmethoxy-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 22888395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).