1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

C18H20N2O2 — CID 3238851

IUPAC1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C18H20N2O2/c1-11-16(13(3)21)12(2)19-17(11)18(22)20-9-8-14-6-4-5-7-15(14)10-20/h4-7,19H,8-10H2,1-3H3
InChIKeyFVCMPRQZJZVUIX-UHFFFAOYSA-N
MW296.37 g/mol
LogP3.03
Rot. Bonds2

About 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone

1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (PubChem CID 3238851) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
PubChem CID3238851
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Name1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc3C2)c1C
InChIInChI=1S/C18H20N2O2/c1-11-16(13(3)21)12(2)19-17(11)18(22)20-9-8-14-6-4-5-7-15(14)10-20/h4-7,19H,8-10H2,1-3H3
InChIKeyFVCMPRQZJZVUIX-UHFFFAOYSA-N
XLogP3.03
TPSA53.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The IUPAC name of 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone (CID 3238851) is 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)N2CCc3ccccc3C2)c1C.
What is the InChIKey of 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
The InChIKey is FVCMPRQZJZVUIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-11-16(13(3)21)12(2)19-17(11)18(22)20-9-8-14-6-4-5-7-15(14)10-20/h4-7,19H,8-10H2,1-3H3.
What are the key properties of 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone?
1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone has a molecular weight of 296.37 g/mol, XLogP of 3.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,4-dimethyl-1H-pyrrol-3-yl]ethanone is sourced from PubChem (CID 3238851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).