20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate

C43H72N2O5 — CID 163166830

IUPAC20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate
SMILESCCCCC1CC(CC2CC[NH2+]C(N)C2)CC2C#CC(C3CCCCC3CCC(C)C)C3CC(O)C(OC)CC3CCC(=O)C([O-])C(=O)C2C1
InChIInChI=1S/C43H71N2O5/c1-5-6-9-28-20-30(21-29-18-19-45-41(44)24-29)22-32-14-16-35(34-11-8-7-10-31(34)13-12-27(2)3)36-26-39(47)40(50-4)25-33(36)15-17-38(46)43(49)42(48)37(32)23-28/h27-37,39-41,43,45,47H,5-13,15,17-26,44H2,1-4H3/q-1/p+1
InChIKeyCCKHTJMEKQSFFN-UHFFFAOYSA-O
MW697.06 g/mol
LogP5.40
Rot. Bonds10

About 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate

20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate (PubChem CID 163166830) has the molecular formula C43H72N2O5 and a molecular weight of 697.06 g/mol. Its IUPAC name is 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate.

Molecular Properties

Compound Name20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate
PubChem CID163166830
Molecular FormulaC43H72N2O5
Molecular Weight697.06 g/mol
Exact Mass696.54
IUPAC Name20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate
SMILESCCCCC1CC(CC2CC[NH2+]C(N)C2)CC2C#CC(C3CCCCC3CCC(C)C)C3CC(O)C(OC)CC3CCC(=O)C([O-])C(=O)C2C1
InChIInChI=1S/C43H71N2O5/c1-5-6-9-28-20-30(21-29-18-19-45-41(44)24-29)22-32-14-16-35(34-11-8-7-10-31(34)13-12-27(2)3)36-26-39(47)40(50-4)25-33(36)15-17-38(46)43(49)42(48)37(32)23-28/h27-37,39-41,43,45,47H,5-13,15,17-26,44H2,1-4H3/q-1/p+1
InChIKeyCCKHTJMEKQSFFN-UHFFFAOYSA-O
XLogP5.40
TPSA129.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.06
LogP ≤ 55.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate 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 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate?
The IUPAC name of 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate (CID 163166830) is 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate.
What is the SMILES notation for 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate?
The canonical SMILES for 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate is CCCCC1CC(CC2CC[NH2+]C(N)C2)CC2C#CC(C3CCCCC3CCC(C)C)C3CC(O)C(OC)CC3CCC(=O)C([O-])C(=O)C2C1.
What is the InChIKey of 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate?
The InChIKey is CCKHTJMEKQSFFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C43H71N2O5/c1-5-6-9-28-20-30(21-29-18-19-45-41(44)24-29)22-32-14-16-35(34-11-8-7-10-31(34)13-12-27(2)3)36-26-39(47)40(50-4)25-33(36)15-17-38(46)43(49)42(48)37(32)23-28/h27-37,39-41,43,45,47H,5-13,15,17-26,44H2,1-4H3/q-1/p+1.
What are the key properties of 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate?
20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate has a molecular weight of 697.06 g/mol, XLogP of 5.40, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 20-[(2-aminopiperidin-1-ium-4-yl)methyl]-18-butyl-7-hydroxy-8-methoxy-4-[2-(3-methylbutyl)cyclohexyl]-13,15-dioxotricyclo[14.5.0.05,10]henicos-2-yn-14-olate is sourced from PubChem (CID 163166830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).