2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide

C23H27N3O3 — CID 126819748

IUPAC2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
SMILESCCC1(CNC(=O)N2CCc3c(cccc3C(N)=O)C2)OCCc2ccccc21
InChIInChI=1S/C23H27N3O3/c1-2-23(20-9-4-3-6-16(20)11-13-29-23)15-25-22(28)26-12-10-18-17(14-26)7-5-8-19(18)21(24)27/h3-9H,2,10-15H2,1H3,(H2,24,27)(H,25,28)
InChIKeyPKIDCJIEGJWGHX-UHFFFAOYSA-N
MW393.49 g/mol
LogP2.73
Rot. Bonds4

About 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide

2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide (PubChem CID 126819748) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide.

Molecular Properties

Compound Name2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
PubChem CID126819748
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide
SMILESCCC1(CNC(=O)N2CCc3c(cccc3C(N)=O)C2)OCCc2ccccc21
InChIInChI=1S/C23H27N3O3/c1-2-23(20-9-4-3-6-16(20)11-13-29-23)15-25-22(28)26-12-10-18-17(14-26)7-5-8-19(18)21(24)27/h3-9H,2,10-15H2,1H3,(H2,24,27)(H,25,28)
InChIKeyPKIDCJIEGJWGHX-UHFFFAOYSA-N
XLogP2.73
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide?
The IUPAC name of 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide (CID 126819748) is 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide.
What is the SMILES notation for 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide?
The canonical SMILES for 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide is CCC1(CNC(=O)N2CCc3c(cccc3C(N)=O)C2)OCCc2ccccc21.
What is the InChIKey of 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide?
The InChIKey is PKIDCJIEGJWGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-2-23(20-9-4-3-6-16(20)11-13-29-23)15-25-22(28)26-12-10-18-17(14-26)7-5-8-19(18)21(24)27/h3-9H,2,10-15H2,1H3,(H2,24,27)(H,25,28).
What are the key properties of 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide?
2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1-ethyl-3,4-dihydroisochromen-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2,5-dicarboxamide is sourced from PubChem (CID 126819748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).