4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one

C27H34N2O5 — CID 46113406

IUPAC4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCN1C(=O)c2ccccc2C(C(=O)N2CCCCC2)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H34N2O5/c1-5-13-29-24(18-16-21(32-2)25(34-4)22(17-18)33-3)23(27(31)28-14-9-6-10-15-28)19-11-7-8-12-20(19)26(29)30/h7-8,11-12,16-17,23-24H,5-6,9-10,13-15H2,1-4H3
InChIKeyBYWPXICZJJKIAU-UHFFFAOYSA-N
MW466.58 g/mol
LogP4.42
Rot. Bonds7

About 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one

4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 46113406) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
PubChem CID46113406
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one
SMILESCCCN1C(=O)c2ccccc2C(C(=O)N2CCCCC2)C1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C27H34N2O5/c1-5-13-29-24(18-16-21(32-2)25(34-4)22(17-18)33-3)23(27(31)28-14-9-6-10-15-28)19-11-7-8-12-20(19)26(29)30/h7-8,11-12,16-17,23-24H,5-6,9-10,13-15H2,1-4H3
InChIKeyBYWPXICZJJKIAU-UHFFFAOYSA-N
XLogP4.42
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one (CID 46113406) is 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one is CCCN1C(=O)c2ccccc2C(C(=O)N2CCCCC2)C1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is BYWPXICZJJKIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-5-13-29-24(18-16-21(32-2)25(34-4)22(17-18)33-3)23(27(31)28-14-9-6-10-15-28)19-11-7-8-12-20(19)26(29)30/h7-8,11-12,16-17,23-24H,5-6,9-10,13-15H2,1-4H3.
What are the key properties of 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one?
4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 466.58 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(piperidine-1-carbonyl)-2-propyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 46113406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).