2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

C37H53NO7 — CID 91380493

IUPAC2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(NC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21)C(=O)O.CC1C(C)C2CC1C1C3CC(C(=O)OC4COC(=O)C4)C(C3)C21
InChIInChI=1S/C19H26O4.C18H27NO3/c1-8-9(2)13-6-12(8)17-10-3-14(18(13)17)15(4-10)19(21)23-11-5-16(20)22-7-11;1-7-8(2)12-6-11(7)15-10-4-13(16(12)15)14(5-10)17(20)19-9(3)18(21)22/h8-15,17-18H,3-7H2,1-2H3;7-16H,4-6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyGLKLUSGRWYSOOK-UHFFFAOYSA-N
MW623.83 g/mol
LogP5.04
Rot. Bonds5

About 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate

2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (PubChem CID 91380493) has the molecular formula C37H53NO7 and a molecular weight of 623.83 g/mol. Its IUPAC name is 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.

Molecular Properties

Compound Name2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
PubChem CID91380493
Molecular FormulaC37H53NO7
Molecular Weight623.83 g/mol
Exact Mass623.38
IUPAC Name2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate
SMILESCC(NC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21)C(=O)O.CC1C(C)C2CC1C1C3CC(C(=O)OC4COC(=O)C4)C(C3)C21
InChIInChI=1S/C19H26O4.C18H27NO3/c1-8-9(2)13-6-12(8)17-10-3-14(18(13)17)15(4-10)19(21)23-11-5-16(20)22-7-11;1-7-8(2)12-6-11(7)15-10-4-13(16(12)15)14(5-10)17(20)19-9(3)18(21)22/h8-15,17-18H,3-7H2,1-2H3;7-16H,4-6H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyGLKLUSGRWYSOOK-UHFFFAOYSA-N
XLogP5.04
TPSA119.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}

Analyze 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The IUPAC name of 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate (CID 91380493) is 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate.
What is the SMILES notation for 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The canonical SMILES for 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is CC(NC(=O)C1CC2CC1C1C3CC(C(C)C3C)C21)C(=O)O.CC1C(C)C2CC1C1C3CC(C(=O)OC4COC(=O)C4)C(C3)C21.
What is the InChIKey of 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
The InChIKey is GLKLUSGRWYSOOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O4.C18H27NO3/c1-8-9(2)13-6-12(8)17-10-3-14(18(13)17)15(4-10)19(21)23-11-5-16(20)22-7-11;1-7-8(2)12-6-11(7)15-10-4-13(16(12)15)14(5-10)17(20)19-9(3)18(21)22/h8-15,17-18H,3-7H2,1-2H3;7-16H,4-6H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate?
2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate has a molecular weight of 623.83 g/mol, XLogP of 5.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carbonyl)amino]propanoic acid;(5-oxooxolan-3-yl) 9,10-dimethyltetracyclo[6.2.1.13,6.02,7]dodecane-4-carboxylate is sourced from PubChem (CID 91380493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).