N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

C27H27N3O6 — CID 3238218

IUPACN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)NCC1COc3ccccc3O1)C(c1cccnc1)N(C)C2=O
InChIInChI=1S/C27H27N3O6/c1-30-25(16-7-6-10-28-13-16)24(18-11-22(33-2)23(34-3)12-19(18)27(30)32)26(31)29-14-17-15-35-20-8-4-5-9-21(20)36-17/h4-13,17,24-25H,14-15H2,1-3H3,(H,29,31)
InChIKeyGSZJLJQVOIYNFQ-UHFFFAOYSA-N
MW489.53 g/mol
LogP2.97
Rot. Bonds6

About N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 3238218) has the molecular formula C27H27N3O6 and a molecular weight of 489.53 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID3238218
Molecular FormulaC27H27N3O6
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide
SMILESCOc1cc2c(cc1OC)C(C(=O)NCC1COc3ccccc3O1)C(c1cccnc1)N(C)C2=O
InChIInChI=1S/C27H27N3O6/c1-30-25(16-7-6-10-28-13-16)24(18-11-22(33-2)23(34-3)12-19(18)27(30)32)26(31)29-14-17-15-35-20-8-4-5-9-21(20)36-17/h4-13,17,24-25H,14-15H2,1-3H3,(H,29,31)
InChIKeyGSZJLJQVOIYNFQ-UHFFFAOYSA-N
XLogP2.97
TPSA99.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide (CID 3238218) is N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is COc1cc2c(cc1OC)C(C(=O)NCC1COc3ccccc3O1)C(c1cccnc1)N(C)C2=O.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is GSZJLJQVOIYNFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O6/c1-30-25(16-7-6-10-28-13-16)24(18-11-22(33-2)23(34-3)12-19(18)27(30)32)26(31)29-14-17-15-35-20-8-4-5-9-21(20)36-17/h4-13,17,24-25H,14-15H2,1-3H3,(H,29,31).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide?
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 489.53 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-6,7-dimethoxy-2-methyl-1-oxo-3-pyridin-3-yl-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 3238218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).