N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide

C29H33FN4O5 — CID 11642321

IUPACN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCOc1ccc(COc2cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)cn1
InChIInChI=1S/C29H33FN4O5/c1-19(35)33-25(28(36)27-29(37)34(11-10-31-27)17-20-6-4-3-5-7-20)14-22-12-23(30)15-24(13-22)39-18-21-8-9-26(38-2)32-16-21/h3-9,12-13,15-16,25,27-28,31,36H,10-11,14,17-18H2,1-2H3,(H,33,35)/t25-,27-,28-/m0/s1
InChIKeyKEMLYKWCXXEIRR-MYKRZTLLSA-N
MW536.60 g/mol
LogP2.22
Rot. Bonds11

About N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide

N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide (PubChem CID 11642321) has the molecular formula C29H33FN4O5 and a molecular weight of 536.60 g/mol. Its IUPAC name is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
PubChem CID11642321
Molecular FormulaC29H33FN4O5
Molecular Weight536.60 g/mol
Exact Mass536.24
IUPAC NameN-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide
SMILESCOc1ccc(COc2cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)cn1
InChIInChI=1S/C29H33FN4O5/c1-19(35)33-25(28(36)27-29(37)34(11-10-31-27)17-20-6-4-3-5-7-20)14-22-12-23(30)15-24(13-22)39-18-21-8-9-26(38-2)32-16-21/h3-9,12-13,15-16,25,27-28,31,36H,10-11,14,17-18H2,1-2H3,(H,33,35)/t25-,27-,28-/m0/s1
InChIKeyKEMLYKWCXXEIRR-MYKRZTLLSA-N
XLogP2.22
TPSA113.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.60
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
The IUPAC name of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide (CID 11642321) is N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide.
What is the SMILES notation for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
The canonical SMILES for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide is COc1ccc(COc2cc(F)cc(C[C@H](NC(C)=O)[C@H](O)[C@@H]3NCCN(Cc4ccccc4)C3=O)c2)cn1.
What is the InChIKey of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
The InChIKey is KEMLYKWCXXEIRR-MYKRZTLLSA-N. The full InChI is InChI=1S/C29H33FN4O5/c1-19(35)33-25(28(36)27-29(37)34(11-10-31-27)17-20-6-4-3-5-7-20)14-22-12-23(30)15-24(13-22)39-18-21-8-9-26(38-2)32-16-21/h3-9,12-13,15-16,25,27-28,31,36H,10-11,14,17-18H2,1-2H3,(H,33,35)/t25-,27-,28-/m0/s1.
What are the key properties of N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide?
N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide has a molecular weight of 536.60 g/mol, XLogP of 2.22, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1-[(2S)-4-benzyl-3-oxopiperazin-2-yl]-3-[3-fluoro-5-[(6-methoxy-3-pyridinyl)methoxy]phenyl]-1-hydroxypropan-2-yl]acetamide is sourced from PubChem (CID 11642321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).