4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide

C19H28N4O3 — CID 142428352

IUPAC4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCC(O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H28N4O3/c1-15(24)22-8-10-23(11-9-22)19(26)20-12-18(25)14-21-7-6-16-4-2-3-5-17(16)13-21/h2-5,18,25H,6-14H2,1H3,(H,20,26)
InChIKeySSAICJGODGDTLW-UHFFFAOYSA-N
MW360.46 g/mol
LogP0.28
Rot. Bonds4

About 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide

4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide (PubChem CID 142428352) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide
PubChem CID142428352
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide
SMILESCC(=O)N1CCN(C(=O)NCC(O)CN2CCc3ccccc3C2)CC1
InChIInChI=1S/C19H28N4O3/c1-15(24)22-8-10-23(11-9-22)19(26)20-12-18(25)14-21-7-6-16-4-2-3-5-17(16)13-21/h2-5,18,25H,6-14H2,1H3,(H,20,26)
InChIKeySSAICJGODGDTLW-UHFFFAOYSA-N
XLogP0.28
TPSA76.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide?
The IUPAC name of 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide (CID 142428352) is 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide?
The canonical SMILES for 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide is CC(=O)N1CCN(C(=O)NCC(O)CN2CCc3ccccc3C2)CC1.
What is the InChIKey of 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide?
The InChIKey is SSAICJGODGDTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c1-15(24)22-8-10-23(11-9-22)19(26)20-12-18(25)14-21-7-6-16-4-2-3-5-17(16)13-21/h2-5,18,25H,6-14H2,1H3,(H,20,26).
What are the key properties of 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide?
4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide has a molecular weight of 360.46 g/mol, XLogP of 0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetyl-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]piperazine-1-carboxamide is sourced from PubChem (CID 142428352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).