(2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one

C22H31NO2 — CID 164668991

IUPAC(2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one
SMILESCC1=CCC2C(C=C(C)C(C)C2C(=O)C2=C[C@H](CC(C)C)NC2=O)C1
InChIInChI=1S/C22H31NO2/c1-12(2)8-17-11-19(22(25)23-17)21(24)20-15(5)14(4)10-16-9-13(3)6-7-18(16)20/h6,10-12,15-18,20H,7-9H2,1-5H3,(H,23,25)/t15?,16?,17-,18?,20?/m0/s1
InChIKeyBLKZMLMVFXTMLW-CXJCBYFBSA-N
MW341.50 g/mol
LogP4.21
Rot. Bonds4

About (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one

(2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one (PubChem CID 164668991) has the molecular formula C22H31NO2 and a molecular weight of 341.50 g/mol. Its IUPAC name is (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one
PubChem CID164668991
Molecular FormulaC22H31NO2
Molecular Weight341.50 g/mol
Exact Mass341.24
IUPAC Name(2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one
SMILESCC1=CCC2C(C=C(C)C(C)C2C(=O)C2=C[C@H](CC(C)C)NC2=O)C1
InChIInChI=1S/C22H31NO2/c1-12(2)8-17-11-19(22(25)23-17)21(24)20-15(5)14(4)10-16-9-13(3)6-7-18(16)20/h6,10-12,15-18,20H,7-9H2,1-5H3,(H,23,25)/t15?,16?,17-,18?,20?/m0/s1
InChIKeyBLKZMLMVFXTMLW-CXJCBYFBSA-N
XLogP4.21
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.50
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one?
The IUPAC name of (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one (CID 164668991) is (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one.
What is the SMILES notation for (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one?
The canonical SMILES for (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one is CC1=CCC2C(C=C(C)C(C)C2C(=O)C2=C[C@H](CC(C)C)NC2=O)C1.
What is the InChIKey of (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one?
The InChIKey is BLKZMLMVFXTMLW-CXJCBYFBSA-N. The full InChI is InChI=1S/C22H31NO2/c1-12(2)8-17-11-19(22(25)23-17)21(24)20-15(5)14(4)10-16-9-13(3)6-7-18(16)20/h6,10-12,15-18,20H,7-9H2,1-5H3,(H,23,25)/t15?,16?,17-,18?,20?/m0/s1.
What are the key properties of (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one?
(2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one has a molecular weight of 341.50 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-methylpropyl)-4-(2,3,6-trimethyl-1,2,4a,5,8,8a-hexahydronaphthalene-1-carbonyl)-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 164668991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).