(E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide

C21H34N2O2 — CID 44575910

IUPAC(E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/C(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C21H34N2O2/c1-15(11-12-21(4)16(2)8-7-9-17(21)3)14-19(24)23-18-10-5-6-13-22-20(18)25/h8,14,17-18H,5-7,9-13H2,1-4H3,(H,22,25)(H,23,24)/b15-14+/t17-,18-,21-/m1/s1
InChIKeyZVDZALYKOIJILQ-HDZMUBKSSA-N
MW346.52 g/mol
LogP3.88
Rot. Bonds5

About (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide

(E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide (PubChem CID 44575910) has the molecular formula C21H34N2O2 and a molecular weight of 346.52 g/mol. Its IUPAC name is (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide.

Molecular Properties

Compound Name(E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide
PubChem CID44575910
Molecular FormulaC21H34N2O2
Molecular Weight346.52 g/mol
Exact Mass346.26
IUPAC Name(E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide
SMILESCC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/C(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C21H34N2O2/c1-15(11-12-21(4)16(2)8-7-9-17(21)3)14-19(24)23-18-10-5-6-13-22-20(18)25/h8,14,17-18H,5-7,9-13H2,1-4H3,(H,22,25)(H,23,24)/b15-14+/t17-,18-,21-/m1/s1
InChIKeyZVDZALYKOIJILQ-HDZMUBKSSA-N
XLogP3.88
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide?
The IUPAC name of (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide (CID 44575910) is (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide.
What is the SMILES notation for (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide?
The canonical SMILES for (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide is CC1=CCC[C@@H](C)[C@]1(C)CC/C(C)=C/C(=O)N[C@@H]1CCCCNC1=O.
What is the InChIKey of (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide?
The InChIKey is ZVDZALYKOIJILQ-HDZMUBKSSA-N. The full InChI is InChI=1S/C21H34N2O2/c1-15(11-12-21(4)16(2)8-7-9-17(21)3)14-19(24)23-18-10-5-6-13-22-20(18)25/h8,14,17-18H,5-7,9-13H2,1-4H3,(H,22,25)(H,23,24)/b15-14+/t17-,18-,21-/m1/s1.
What are the key properties of (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide?
(E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide has a molecular weight of 346.52 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-N-[(3R)-2-oxoazepan-3-yl]-5-[(1S,6R)-1,2,6-trimethylcyclohex-2-en-1-yl]pent-2-enamide is sourced from PubChem (CID 44575910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).