3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

C34H40N4O4 — CID 25141687

IUPAC3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(CCOCCO)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C34H40N4O4/c1-2-30(26-11-5-3-6-12-26)35-33(40)32-28-15-9-10-16-29(28)34(41)38(27-13-7-4-8-14-27)31(32)25-37-19-17-36(18-20-37)21-23-42-24-22-39/h3-16,30,39H,2,17-25H2,1H3,(H,35,40)/t30-/m0/s1
InChIKeyUXPVPQYLGDIPNX-PMERELPUSA-N
MW568.72 g/mol
LogP4.00
Rot. Bonds12

About 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide

3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (PubChem CID 25141687) has the molecular formula C34H40N4O4 and a molecular weight of 568.72 g/mol. Its IUPAC name is 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.

Molecular Properties

Compound Name3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
PubChem CID25141687
Molecular FormulaC34H40N4O4
Molecular Weight568.72 g/mol
Exact Mass568.30
IUPAC Name3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
SMILESCC[C@H](NC(=O)c1c(CN2CCN(CCOCCO)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1
InChIInChI=1S/C34H40N4O4/c1-2-30(26-11-5-3-6-12-26)35-33(40)32-28-15-9-10-16-29(28)34(41)38(27-13-7-4-8-14-27)31(32)25-37-19-17-36(18-20-37)21-23-42-24-22-39/h3-16,30,39H,2,17-25H2,1H3,(H,35,40)/t30-/m0/s1
InChIKeyUXPVPQYLGDIPNX-PMERELPUSA-N
XLogP4.00
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.72
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The IUPAC name of 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide (CID 25141687) is 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide.
What is the SMILES notation for 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The canonical SMILES for 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is CC[C@H](NC(=O)c1c(CN2CCN(CCOCCO)CC2)n(-c2ccccc2)c(=O)c2ccccc12)c1ccccc1.
What is the InChIKey of 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
The InChIKey is UXPVPQYLGDIPNX-PMERELPUSA-N. The full InChI is InChI=1S/C34H40N4O4/c1-2-30(26-11-5-3-6-12-26)35-33(40)32-28-15-9-10-16-29(28)34(41)38(27-13-7-4-8-14-27)31(32)25-37-19-17-36(18-20-37)21-23-42-24-22-39/h3-16,30,39H,2,17-25H2,1H3,(H,35,40)/t30-/m0/s1.
What are the key properties of 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide?
3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide has a molecular weight of 568.72 g/mol, XLogP of 4.00, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide is sourced from PubChem (CID 25141687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).