2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

C22H31N5O — CID 38029875

IUPAC2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-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(c2cnccn2)CC1
InChIInChI=1S/C22H31N5O/c1-16(2)20-13-19(17(3)12-18(20)4-5-23)14-22(28)27-10-8-26(9-11-27)21-15-24-6-7-25-21/h6-7,12,15-16,18-20H,4,8-11,13-14H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyDMNAQKTVHWQKIX-AABGKKOBSA-N
MW381.52 g/mol
LogP3.28
Rot. Bonds5

About 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile

2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (PubChem CID 38029875) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
PubChem CID38029875
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-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(c2cnccn2)CC1
InChIInChI=1S/C22H31N5O/c1-16(2)20-13-19(17(3)12-18(20)4-5-23)14-22(28)27-10-8-26(9-11-27)21-15-24-6-7-25-21/h6-7,12,15-16,18-20H,4,8-11,13-14H2,1-3H3/t18-,19+,20+/m1/s1
InChIKeyDMNAQKTVHWQKIX-AABGKKOBSA-N
XLogP3.28
TPSA73.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (CID 38029875) is 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.
What is the SMILES notation for 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-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(c2cnccn2)CC1.
What is the InChIKey of 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The InChIKey is DMNAQKTVHWQKIX-AABGKKOBSA-N. The full InChI is InChI=1S/C22H31N5O/c1-16(2)20-13-19(17(3)12-18(20)4-5-23)14-22(28)27-10-8-26(9-11-27)21-15-24-6-7-25-21/h6-7,12,15-16,18-20H,4,8-11,13-14H2,1-3H3/t18-,19+,20+/m1/s1.
What are the key properties of 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile has a molecular weight of 381.52 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,4S,6S)-3-methyl-4-[2-oxo-2-(4-pyrazin-2-ylpiperazin-1-yl)ethyl]-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is sourced from PubChem (CID 38029875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).