N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

C23H33N3O3 — CID 124828301

IUPACN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H33N3O3/c1-15(19-12-16-7-8-17(19)11-16)25-22(27)13-20-23(28)24-9-10-26(20)14-18-5-3-4-6-21(18)29-2/h3-6,15-17,19-20H,7-14H2,1-2H3,(H,24,28)(H,25,27)/t15-,16-,17-,19+,20-/m0/s1
InChIKeyJFYIWSQVVHRDPC-CAVMOMJPSA-N
MW399.54 g/mol
LogP2.33
Rot. Bonds7

About N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide

N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (PubChem CID 124828301) has the molecular formula C23H33N3O3 and a molecular weight of 399.54 g/mol. Its IUPAC name is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.

Molecular Properties

Compound NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
PubChem CID124828301
Molecular FormulaC23H33N3O3
Molecular Weight399.54 g/mol
Exact Mass399.25
IUPAC NameN-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
SMILESCOc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2
InChIInChI=1S/C23H33N3O3/c1-15(19-12-16-7-8-17(19)11-16)25-22(27)13-20-23(28)24-9-10-26(20)14-18-5-3-4-6-21(18)29-2/h3-6,15-17,19-20H,7-14H2,1-2H3,(H,24,28)(H,25,27)/t15-,16-,17-,19+,20-/m0/s1
InChIKeyJFYIWSQVVHRDPC-CAVMOMJPSA-N
XLogP2.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide with MolForge

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Related Compounds

N-(4-hydroxycyclohexyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 45203710
N-(2-amino-2-oxoethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56891969
2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(2-methylprop-2-enyl)acetamide
CID 45218015
2-[1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl]-N-[(2-methoxyphenyl)methyl]acetamide
CID 45198435
2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-[2-(5-methyl-1H-imidazol-2-yl)ethyl]acetamide
CID 45184742
N-(2-methoxyethyl)-2-[1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methylacetamide
CID 56885671
2-[1-[[2-(2-methoxyethoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetic acid
CID 54848246
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-(3-methoxypropyl)acetamide
CID 26333714
1-[(1S)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-(2-methoxyphenyl)urea
CID 98159873
2-[1-[[3-methoxy-2-(3-methylbutoxy)phenyl]methyl]-3-oxopiperazin-2-yl]acetohydrazide
CID 54847576
N-(2-amino-2-oxoethyl)-2-[1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide
CID 56906729
2-[(2S)-1-[(2,3-dimethoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-methyl-N-propan-2-ylacetamide
CID 95716903

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The IUPAC name of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide (CID 124828301) is N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide.
What is the SMILES notation for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The canonical SMILES for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is COc1ccccc1CN1CCNC(=O)[C@@H]1CC(=O)N[C@@H](C)[C@H]1C[C@H]2CC[C@H]1C2.
What is the InChIKey of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
The InChIKey is JFYIWSQVVHRDPC-CAVMOMJPSA-N. The full InChI is InChI=1S/C23H33N3O3/c1-15(19-12-16-7-8-17(19)11-16)25-22(27)13-20-23(28)24-9-10-26(20)14-18-5-3-4-6-21(18)29-2/h3-6,15-17,19-20H,7-14H2,1-2H3,(H,24,28)(H,25,27)/t15-,16-,17-,19+,20-/m0/s1.
What are the key properties of N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide?
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide has a molecular weight of 399.54 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-2-[(2S)-1-[(2-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]acetamide is sourced from PubChem (CID 124828301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).