N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane

C35H63N3O3 — CID 142393006

About N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane

N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane (PubChem CID 142393006) has the molecular formula C35H63N3O3 and a molecular weight of 573.91 g/mol. Its IUPAC name is N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane.

Molecular Properties

• Compound Name: N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane
• PubChem CID: 142393006
• Molecular Formula: C35H63N3O3
• Molecular Weight: 573.91 g/mol
• Exact Mass: 573.49
• IUPAC Name: N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane
• SMILES: CC(C)C.CC(CO)CCC1CC2C(CC3C4CCC5CC(NC(=O)N6CCNCC6)CCC5(C)C4CCC23C)O1
• InChI: InChI=1S/C31H53N3O3.C4H10/c1-20(19-35)4-6-23-17-27-28(37-23)18-26-24-7-5-21-16-22(33-29(36)34-14-12-32-13-15-34)8-10-30(21,2)25(24)9-11-31(26,27)3;1-4(2)3/h20-28,32,35H,4-19H2,1-3H3,(H,33,36);4H,1-3H3
• InChIKey: SKIZCVDLZCCKCB-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 73.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.91
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane?

The IUPAC name of N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane (CID 142393006) is N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane.

What is the SMILES notation for N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane?

The canonical SMILES for N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane is CC(C)C.CC(CO)CCC1CC2C(CC3C4CCC5CC(NC(=O)N6CCNCC6)CCC5(C)C4CCC23C)O1.

What is the InChIKey of N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane?

The InChIKey is SKIZCVDLZCCKCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O3.C4H10/c1-20(19-35)4-6-23-17-27-28(37-23)18-26-24-7-5-21-16-22(33-29(36)34-14-12-32-13-15-34)8-10-30(21,2)25(24)9-11-31(26,27)3;1-4(2)3/h20-28,32,35H,4-19H2,1-3H3,(H,33,36);4H,1-3H3.

What are the key properties of N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane?

N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane has a molecular weight of 573.91 g/mol, XLogP of 6.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane is sourced from PubChem (CID 142393006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).