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

C20H31N3O2 — CID 38029853

IUPAC2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1
InChIInChI=1S/C20H31N3O2/c1-14(2)19-12-18(15(3)11-17(19)5-6-21)13-20(25)23-9-7-22(8-10-23)16(4)24/h11,14,17-19H,5,7-10,12-13H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyWRSKPCSDNRMJGG-QYZOEREBSA-N
MW345.49 g/mol
LogP2.84
Rot. Bonds4

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

2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (PubChem CID 38029853) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
PubChem CID38029853
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Name2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1
InChIInChI=1S/C20H31N3O2/c1-14(2)19-12-18(15(3)11-17(19)5-6-21)13-20(25)23-9-7-22(8-10-23)16(4)24/h11,14,17-19H,5,7-10,12-13H2,1-4H3/t17-,18+,19+/m1/s1
InChIKeyWRSKPCSDNRMJGG-QYZOEREBSA-N
XLogP2.84
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (CID 38029853) is 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is CC(=O)N1CCN(C(=O)C[C@@H]2C[C@@H](C(C)C)[C@H](CC#N)C=C2C)CC1.
What is the InChIKey of 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The InChIKey is WRSKPCSDNRMJGG-QYZOEREBSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-14(2)19-12-18(15(3)11-17(19)5-6-21)13-20(25)23-9-7-22(8-10-23)16(4)24/h11,14,17-19H,5,7-10,12-13H2,1-4H3/t17-,18+,19+/m1/s1.
What are the key properties of 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile has a molecular weight of 345.49 g/mol, XLogP of 2.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,6S)-4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is sourced from PubChem (CID 38029853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).