1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol

C62H77N13O3 — CID 159380080

About 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol

1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol (PubChem CID 159380080) has the molecular formula C62H77N13O3 and a molecular weight of 1052.39 g/mol. Its IUPAC name is 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol.

Molecular Properties

• Compound Name: 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol
• PubChem CID: 159380080
• Molecular Formula: C62H77N13O3
• Molecular Weight: 1052.39 g/mol
• Exact Mass: 1051.63
• IUPAC Name: 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol
• SMILES: Cc1cc2c3c(n(CC(O)c4cccnc4)c2nn1)CCN1CCCC31.Cc1cc2c3c(n(CC(O)c4ccncc4)c2nn1)CCN1CCCC31.Cc1cnc2c(c1)c1c(n2CC(O)C2CCCCC2)CCN2CCCC12
• InChI: InChI=1S/C22H31N3O.2C20H23N5O/c1-15-12-17-21-18-8-5-10-24(18)11-9-19(21)25(22(17)23-13-15)14-20(26)16-6-3-2-4-7-16;1-13-10-15-19-16-5-3-8-24(16)9-6-17(19)25(20(15)23-22-13)12-18(26)14-4-2-7-21-11-14;1-13-11-15-19-16-3-2-9-24(16)10-6-17(19)25(20(15)23-22-13)12-18(26)14-4-7-21-8-5-14/h12-13,16,18,20,26H,2-11,14H2,1H3;2,4,7,10-11,16,18,26H,3,5-6,8-9,12H2,1H3;4-5,7-8,11,16,18,26H,2-3,6,9-10,12H2,1H3
• InChIKey: LKUJOBPSVJIHIZ-UHFFFAOYSA-N
• XLogP: 9.10
• TPSA: 175.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.39
LogP ≤ 5	9.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol?

The IUPAC name of 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol (CID 159380080) is 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol.

What is the SMILES notation for 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol?

The canonical SMILES for 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol is Cc1cc2c3c(n(CC(O)c4cccnc4)c2nn1)CCN1CCCC31.Cc1cc2c3c(n(CC(O)c4ccncc4)c2nn1)CCN1CCCC31.Cc1cnc2c(c1)c1c(n2CC(O)C2CCCCC2)CCN2CCCC12.

What is the InChIKey of 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol?

The InChIKey is LKUJOBPSVJIHIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O.2C20H23N5O/c1-15-12-17-21-18-8-5-10-24(18)11-9-19(21)25(22(17)23-13-15)14-20(26)16-6-3-2-4-7-16;1-13-10-15-19-16-5-3-8-24(16)9-6-17(19)25(20(15)23-22-13)12-18(26)14-4-2-7-21-11-14;1-13-11-15-19-16-3-2-9-24(16)10-6-17(19)25(20(15)23-22-13)12-18(26)14-4-7-21-8-5-14/h12-13,16,18,20,26H,2-11,14H2,1H3;2,4,7,10-11,16,18,26H,3,5-6,8-9,12H2,1H3;4-5,7-8,11,16,18,26H,2-3,6,9-10,12H2,1H3.

What are the key properties of 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol?

1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol has a molecular weight of 1052.39 g/mol, XLogP of 9.10, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohexyl-2-(14-methyl-6,10,12-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)ethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-3-ylethanol;2-(14-methyl-6,10,12,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),11(16),12,14-tetraen-10-yl)-1-pyridin-4-ylethanol is sourced from PubChem (CID 159380080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).