N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine

C42H67NO3 — CID 165010268

About N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine

N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (PubChem CID 165010268) has the molecular formula C42H67NO3 and a molecular weight of 634.00 g/mol. Its IUPAC name is N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

Molecular Properties

• Compound Name: N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
• PubChem CID: 165010268
• Molecular Formula: C42H67NO3
• Molecular Weight: 634.00 g/mol
• Exact Mass: 633.51
• IUPAC Name: N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine
• SMILES: C1CCC(C2CCC(N(C3CCC4OC5CCCCC5C4C3)C3CCCC4C5CCC6OC7CCCCC7C6C5OC43)CC2)CC1
• InChI: InChI=1S/C42H67NO3/c1-2-9-26(10-3-1)27-17-19-28(20-18-27)43(29-21-23-38-34(25-29)30-11-4-6-15-36(30)44-38)35-14-8-13-31-32-22-24-39-40(42(32)46-41(31)35)33-12-5-7-16-37(33)45-39/h26-42H,1-25H2
• InChIKey: FASDOVLKGHCKBD-UHFFFAOYSA-N
• XLogP: 9.47
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.00
LogP ≤ 5	9.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?

The IUPAC name of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine (CID 165010268) is N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine.

What is the SMILES notation for N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?

The canonical SMILES for N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is C1CCC(C2CCC(N(C3CCC4OC5CCCCC5C4C3)C3CCCC4C5CCC6OC7CCCCC7C6C5OC43)CC2)CC1.

What is the InChIKey of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?

The InChIKey is FASDOVLKGHCKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H67NO3/c1-2-9-26(10-3-1)27-17-19-28(20-18-27)43(29-21-23-38-34(25-29)30-11-4-6-15-36(30)44-38)35-14-8-13-31-32-22-24-39-40(42(32)46-41(31)35)33-12-5-7-16-37(33)45-39/h26-42H,1-25H2.

What are the key properties of N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine?

N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine has a molecular weight of 634.00 g/mol, XLogP of 9.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1,2,3,4,4a,5a,6,7,8,9,9a,9b-dodecahydrodibenzofuran-2-yl)-N-(4-cyclohexylcyclohexyl)-9,20-dioxapentacyclo[11.7.0.02,10.03,8.014,19]icosan-18-amine is sourced from PubChem (CID 165010268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).