5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide

C26H28N4O4 — CID 11605001

IUPAC5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide
SMILESCNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc12
InChIInChI=1S/C26H28N4O4/c1-17-16-29(26(33)19-8-5-4-6-9-19)14-15-30(17)25(32)18(2)34-22-11-7-10-21-20(22)12-13-28-23(21)24(31)27-3/h4-13,17-18H,14-16H2,1-3H3,(H,27,31)/t17-,18+/m1/s1
InChIKeyZZEULHDTBKKLTM-MSOLQXFVSA-N
MW460.53 g/mol
LogP2.73
Rot. Bonds5

About 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide

5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide (PubChem CID 11605001) has the molecular formula C26H28N4O4 and a molecular weight of 460.53 g/mol. Its IUPAC name is 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide.

Molecular Properties

Compound Name5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide
PubChem CID11605001
Molecular FormulaC26H28N4O4
Molecular Weight460.53 g/mol
Exact Mass460.21
IUPAC Name5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide
SMILESCNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc12
InChIInChI=1S/C26H28N4O4/c1-17-16-29(26(33)19-8-5-4-6-9-19)14-15-30(17)25(32)18(2)34-22-11-7-10-21-20(22)12-13-28-23(21)24(31)27-3/h4-13,17-18H,14-16H2,1-3H3,(H,27,31)/t17-,18+/m1/s1
InChIKeyZZEULHDTBKKLTM-MSOLQXFVSA-N
XLogP2.73
TPSA91.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide?
The IUPAC name of 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide (CID 11605001) is 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide.
What is the SMILES notation for 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide?
The canonical SMILES for 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide is CNC(=O)c1nccc2c(O[C@@H](C)C(=O)N3CCN(C(=O)c4ccccc4)C[C@H]3C)cccc12.
What is the InChIKey of 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide?
The InChIKey is ZZEULHDTBKKLTM-MSOLQXFVSA-N. The full InChI is InChI=1S/C26H28N4O4/c1-17-16-29(26(33)19-8-5-4-6-9-19)14-15-30(17)25(32)18(2)34-22-11-7-10-21-20(22)12-13-28-23(21)24(31)27-3/h4-13,17-18H,14-16H2,1-3H3,(H,27,31)/t17-,18+/m1/s1.
What are the key properties of 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide?
5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide has a molecular weight of 460.53 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-[(2R)-4-benzoyl-2-methylpiperazin-1-yl]-1-oxopropan-2-yl]oxy-N-methylisoquinoline-1-carboxamide is sourced from PubChem (CID 11605001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).