3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one

C25H29N3O3 — CID 143540036

IUPAC3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESC=C/C=C\c1c(C2C(C(=O)N3CCOCC3)c3ccccc3C(=O)N2C)cn(C)c1C
InChIInChI=1S/C25H29N3O3/c1-5-6-9-18-17(2)26(3)16-21(18)23-22(25(30)28-12-14-31-15-13-28)19-10-7-8-11-20(19)24(29)27(23)4/h5-11,16,22-23H,1,12-15H2,2-4H3/b9-6-
InChIKeyPDKLAFYVQOCYOY-TWGQIWQCSA-N
MW419.53 g/mol
LogP3.30
Rot. Bonds4

About 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one

3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 143540036) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
PubChem CID143540036
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one
SMILESC=C/C=C\c1c(C2C(C(=O)N3CCOCC3)c3ccccc3C(=O)N2C)cn(C)c1C
InChIInChI=1S/C25H29N3O3/c1-5-6-9-18-17(2)26(3)16-21(18)23-22(25(30)28-12-14-31-15-13-28)19-10-7-8-11-20(19)24(29)27(23)4/h5-11,16,22-23H,1,12-15H2,2-4H3/b9-6-
InChIKeyPDKLAFYVQOCYOY-TWGQIWQCSA-N
XLogP3.30
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one (CID 143540036) is 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one is C=C/C=C\c1c(C2C(C(=O)N3CCOCC3)c3ccccc3C(=O)N2C)cn(C)c1C.
What is the InChIKey of 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is PDKLAFYVQOCYOY-TWGQIWQCSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-5-6-9-18-17(2)26(3)16-21(18)23-22(25(30)28-12-14-31-15-13-28)19-10-7-8-11-20(19)24(29)27(23)4/h5-11,16,22-23H,1,12-15H2,2-4H3/b9-6-.
What are the key properties of 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one?
3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 419.53 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(1Z)-buta-1,3-dienyl]-1,5-dimethylpyrrol-3-yl]-2-methyl-4-(morpholine-4-carbonyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 143540036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).