N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C29H27N3O5 — CID 45106055

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3c(c2)OCCO3)C1c1c[nH]c2ccccc12
InChIInChI=1S/C29H27N3O5/c1-35-13-12-32-27(22-17-30-23-9-5-4-6-19(22)23)26(20-7-2-3-8-21(20)29(32)34)28(33)31-18-10-11-24-25(16-18)37-15-14-36-24/h2-11,16-17,26-27,30H,12-15H2,1H3,(H,31,33)
InChIKeyWNKYFOHJDHXQRT-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.50
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 45106055) has the molecular formula C29H27N3O5 and a molecular weight of 497.55 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID45106055
Molecular FormulaC29H27N3O5
Molecular Weight497.55 g/mol
Exact Mass497.20
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3c(c2)OCCO3)C1c1c[nH]c2ccccc12
InChIInChI=1S/C29H27N3O5/c1-35-13-12-32-27(22-17-30-23-9-5-4-6-19(22)23)26(20-7-2-3-8-21(20)29(32)34)28(33)31-18-10-11-24-25(16-18)37-15-14-36-24/h2-11,16-17,26-27,30H,12-15H2,1H3,(H,31,33)
InChIKeyWNKYFOHJDHXQRT-UHFFFAOYSA-N
XLogP4.50
TPSA92.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 45106055) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is COCCN1C(=O)c2ccccc2C(C(=O)Nc2ccc3c(c2)OCCO3)C1c1c[nH]c2ccccc12.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is WNKYFOHJDHXQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N3O5/c1-35-13-12-32-27(22-17-30-23-9-5-4-6-19(22)23)26(20-7-2-3-8-21(20)29(32)34)28(33)31-18-10-11-24-25(16-18)37-15-14-36-24/h2-11,16-17,26-27,30H,12-15H2,1H3,(H,31,33).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 497.55 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(1H-indol-3-yl)-2-(2-methoxyethyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 45106055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).