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

C19H31N3O — CID 38029957

IUPAC2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C19H31N3O/c1-14(2)18-12-17(15(3)11-16(18)5-6-20)13-19(23)22-9-7-21(4)8-10-22/h11,14,16-18H,5,7-10,12-13H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyDMOOBRRWJCJCQH-SQNIBIBYSA-N
MW317.48 g/mol
LogP2.92
Rot. Bonds4

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

2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (PubChem CID 38029957) has the molecular formula C19H31N3O and a molecular weight of 317.48 g/mol. Its IUPAC name is 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
PubChem CID38029957
Molecular FormulaC19H31N3O
Molecular Weight317.48 g/mol
Exact Mass317.25
IUPAC Name2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
SMILESCC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1
InChIInChI=1S/C19H31N3O/c1-14(2)18-12-17(15(3)11-16(18)5-6-20)13-19(23)22-9-7-21(4)8-10-22/h11,14,16-18H,5,7-10,12-13H2,1-4H3/t16-,17+,18+/m1/s1
InChIKeyDMOOBRRWJCJCQH-SQNIBIBYSA-N
XLogP2.92
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.48
LogP ≤ 52.92
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)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (CID 38029957) is 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is CC1=C[C@@H](CC#N)[C@H](C(C)C)C[C@H]1CC(=O)N1CCN(C)CC1.
What is the InChIKey of 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The InChIKey is DMOOBRRWJCJCQH-SQNIBIBYSA-N. The full InChI is InChI=1S/C19H31N3O/c1-14(2)18-12-17(15(3)11-16(18)5-6-20)13-19(23)22-9-7-21(4)8-10-22/h11,14,16-18H,5,7-10,12-13H2,1-4H3/t16-,17+,18+/m1/s1.
What are the key properties of 2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
2-[(1S,4S,6S)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile has a molecular weight of 317.48 g/mol, XLogP of 2.92, 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)-3-methyl-4-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is sourced from PubChem (CID 38029957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).