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

C18H28N2O2 — CID 38029974

IUPAC2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-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)N1CCOCC1
InChIInChI=1S/C18H28N2O2/c1-13(2)17-11-16(14(3)10-15(17)4-5-19)12-18(21)20-6-8-22-9-7-20/h10,13,15-17H,4,6-9,11-12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyNNCCBWJMDFRLRS-IKGGRYGDSA-N
MW304.43 g/mol
LogP3.00
Rot. Bonds4

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

2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (PubChem CID 38029974) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile
PubChem CID38029974
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-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)N1CCOCC1
InChIInChI=1S/C18H28N2O2/c1-13(2)17-11-16(14(3)10-15(17)4-5-19)12-18(21)20-6-8-22-9-7-20/h10,13,15-17H,4,6-9,11-12H2,1-3H3/t15-,16+,17+/m1/s1
InChIKeyNNCCBWJMDFRLRS-IKGGRYGDSA-N
XLogP3.00
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 53.00
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-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The IUPAC name of 2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile (CID 38029974) is 2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-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-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The canonical SMILES for 2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-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)N1CCOCC1.
What is the InChIKey of 2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
The InChIKey is NNCCBWJMDFRLRS-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-13(2)17-11-16(14(3)10-15(17)4-5-19)12-18(21)20-6-8-22-9-7-20/h10,13,15-17H,4,6-9,11-12H2,1-3H3/t15-,16+,17+/m1/s1.
What are the key properties of 2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile?
2-[(1S,4S,6S)-3-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile has a molecular weight of 304.43 g/mol, XLogP of 3.00, 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-morpholin-4-yl-2-oxoethyl)-6-propan-2-ylcyclohex-2-en-1-yl]acetonitrile is sourced from PubChem (CID 38029974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).