6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H25N3O5 — CID 163024667

IUPAC6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN1Cc3ccccc3C1=O)C(C(N)=O)C2
InChIInChI=1S/C23H25N3O5/c1-30-19-10-15-9-18(22(24)28)26(13-16(15)11-20(19)31-2)21(27)7-8-25-12-14-5-3-4-6-17(14)23(25)29/h3-6,10-11,18H,7-9,12-13H2,1-2H3,(H2,24,28)
InChIKeyLCCZXZFOFKEKEO-UHFFFAOYSA-N
MW423.47 g/mol
LogP1.49
Rot. Bonds6

About 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 163024667) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID163024667
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN1Cc3ccccc3C1=O)C(C(N)=O)C2
InChIInChI=1S/C23H25N3O5/c1-30-19-10-15-9-18(22(24)28)26(13-16(15)11-20(19)31-2)21(27)7-8-25-12-14-5-3-4-6-17(14)23(25)29/h3-6,10-11,18H,7-9,12-13H2,1-2H3,(H2,24,28)
InChIKeyLCCZXZFOFKEKEO-UHFFFAOYSA-N
XLogP1.49
TPSA102.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 163024667) is 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc2c(cc1OC)CN(C(=O)CCN1Cc3ccccc3C1=O)C(C(N)=O)C2.
What is the InChIKey of 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is LCCZXZFOFKEKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-30-19-10-15-9-18(22(24)28)26(13-16(15)11-20(19)31-2)21(27)7-8-25-12-14-5-3-4-6-17(14)23(25)29/h3-6,10-11,18H,7-9,12-13H2,1-2H3,(H2,24,28).
What are the key properties of 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 1.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-[3-(3-oxo-1H-isoindol-2-yl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 163024667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).