(1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol

C41H73Cl2N3O6 — CID 143575993

About (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol

(1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol (PubChem CID 143575993) has the molecular formula C41H73Cl2N3O6 and a molecular weight of 774.96 g/mol. Its IUPAC name is (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol.

Molecular Properties

• Compound Name: (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol
• PubChem CID: 143575993
• Molecular Formula: C41H73Cl2N3O6
• Molecular Weight: 774.96 g/mol
• Exact Mass: 773.49
• IUPAC Name: (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol
• SMILES: C1=CCCCC1.C=C1C[C@@]2(CC)[C@@](N)(CCCl)C(=O)N[C@@]12C.CC.CC.CC.CCC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl.CO
• InChI: InChI=1S/C16H22ClNO4.C12H19ClN2O.C6H10.3C2H6.CH4O/c1-2-15-11(8-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-4-3-5-7-10;1-4-11-7-8(2)10(11,3)15-9(16)12(11,14)5-6-13;1-2-4-6-5-3-1;4*1-2/h4,6,10-12,19H,2-3,5,7-9H2,1H3,(H,18,20);2,4-7,14H2,1,3H3,(H,15,16);1-2H,3-6H2;3*1-2H3;2H,1H3/t;10-,11+,12+;;;;;/m.0...../s1
• InChIKey: BVCHYHFGYLLBIN-BFTUEOHMSA-N
• XLogP: 7.88
• TPSA: 150.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'four_member_lactones', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol?

The IUPAC name of (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol (CID 143575993) is (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol.

What is the SMILES notation for (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol?

The canonical SMILES for (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol is C1=CCCCC1.C=C1C[C@@]2(CC)[C@@](N)(CCCl)C(=O)N[C@@]12C.CC.CC.CC.CCC12OC(=O)C1(C(O)C1C=CCCC1)NC(=O)C2CCCl.CO.

What is the InChIKey of (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol?

The InChIKey is BVCHYHFGYLLBIN-BFTUEOHMSA-N. The full InChI is InChI=1S/C16H22ClNO4.C12H19ClN2O.C6H10.3C2H6.CH4O/c1-2-15-11(8-9-17)13(20)18-16(15,14(21)22-15)12(19)10-6-4-3-5-7-10;1-4-11-7-8(2)10(11,3)15-9(16)12(11,14)5-6-13;1-2-4-6-5-3-1;4*1-2/h4,6,10-12,19H,2-3,5,7-9H2,1H3,(H,18,20);2,4-7,14H2,1,3H3,(H,15,16);1-2H,3-6H2;3*1-2H3;2H,1H3/t;10-,11+,12+;;;;;/m.0...../s1.

What are the key properties of (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol?

(1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol has a molecular weight of 774.96 g/mol, XLogP of 7.88, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,5S)-4-amino-4-(2-chloroethyl)-5-ethyl-1-methyl-7-methylidene-2-azabicyclo[3.2.0]heptan-3-one;4-(2-chloroethyl)-1-[cyclohex-2-en-1-yl(hydroxy)methyl]-5-ethyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione;cyclohexene;ethane;methanol is sourced from PubChem (CID 143575993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).