ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate

C30H36N2O2 — CID 143830874

About ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate

ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate (PubChem CID 143830874) has the molecular formula C30H36N2O2 and a molecular weight of 456.63 g/mol. Its IUPAC name is ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate.

Molecular Properties

• Compound Name: ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
• PubChem CID: 143830874
• Molecular Formula: C30H36N2O2
• Molecular Weight: 456.63 g/mol
• Exact Mass: 456.28
• IUPAC Name: ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate
• SMILES: CC.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C)c2cccc-3c21
• InChI: InChI=1S/C28H30N2O2.C2H6/c1-18-17-29-14-7-15-30-24-16-20(28(31)32-2)12-13-22(24)25(19-8-4-3-5-9-19)27(30)23-11-6-10-21(18)26(23)29;1-2/h6,10-13,16-17,19H,3-5,7-9,14-15H2,1-2H3;1-2H3
• InChIKey: NUZOUVQYMYXLSF-UHFFFAOYSA-N
• XLogP: 7.84
• TPSA: 36.16 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.63
LogP ≤ 5	7.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate?

The IUPAC name of ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate (CID 143830874) is ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate.

What is the SMILES notation for ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate?

The canonical SMILES for ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate is CC.COC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCCn1cc(C)c2cccc-3c21.

What is the InChIKey of ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate?

The InChIKey is NUZOUVQYMYXLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O2.C2H6/c1-18-17-29-14-7-15-30-24-16-20(28(31)32-2)12-13-22(24)25(19-8-4-3-5-9-19)27(30)23-11-6-10-21(18)26(23)29;1-2/h6,10-13,16-17,19H,3-5,7-9,14-15H2,1-2H3;1-2H3.

What are the key properties of ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate?

ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate has a molecular weight of 456.63 g/mol, XLogP of 7.84, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 3-cyclohexyl-16-methyl-10,14-diazapentacyclo[12.6.1.02,10.04,9.017,21]henicosa-1(20),2,4(9),5,7,15,17(21),18-octaene-7-carboxylate is sourced from PubChem (CID 143830874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).