N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide

C22H37N3O4 — CID 38026967

IUPACN-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C
InChIInChI=1S/C22H37N3O4/c1-15(2)20-11-18(16(3)10-19(20)13-23-21(27)14-29-5)12-22(28)25-8-6-24(7-9-25)17(4)26/h10,15,18-20H,6-9,11-14H2,1-5H3,(H,23,27)/t18-,19-,20-/m0/s1
InChIKeyJPGTXXXTHTYHBE-UFYCRDLUSA-N
MW407.56 g/mol
LogP1.68
Rot. Bonds7

About N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide

N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide (PubChem CID 38026967) has the molecular formula C22H37N3O4 and a molecular weight of 407.56 g/mol. Its IUPAC name is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide.

Molecular Properties

Compound NameN-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
PubChem CID38026967
Molecular FormulaC22H37N3O4
Molecular Weight407.56 g/mol
Exact Mass407.28
IUPAC NameN-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide
SMILESCOCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C
InChIInChI=1S/C22H37N3O4/c1-15(2)20-11-18(16(3)10-19(20)13-23-21(27)14-29-5)12-22(28)25-8-6-24(7-9-25)17(4)26/h10,15,18-20H,6-9,11-14H2,1-5H3,(H,23,27)/t18-,19-,20-/m0/s1
InChIKeyJPGTXXXTHTYHBE-UFYCRDLUSA-N
XLogP1.68
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.56
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide?
The IUPAC name of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide (CID 38026967) is N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide.
What is the SMILES notation for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide?
The canonical SMILES for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide is COCC(=O)NC[C@@H]1C=C(C)[C@H](CC(=O)N2CCN(C(C)=O)CC2)C[C@H]1C(C)C.
What is the InChIKey of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide?
The InChIKey is JPGTXXXTHTYHBE-UFYCRDLUSA-N. The full InChI is InChI=1S/C22H37N3O4/c1-15(2)20-11-18(16(3)10-19(20)13-23-21(27)14-29-5)12-22(28)25-8-6-24(7-9-25)17(4)26/h10,15,18-20H,6-9,11-14H2,1-5H3,(H,23,27)/t18-,19-,20-/m0/s1.
What are the key properties of N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide?
N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide has a molecular weight of 407.56 g/mol, XLogP of 1.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methyl]-2-methoxyacetamide is sourced from PubChem (CID 38026967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).