12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol

C50H54N10O7S2 — CID 159974844

About 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol

12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol (PubChem CID 159974844) has the molecular formula C50H54N10O7S2 and a molecular weight of 971.18 g/mol. Its IUPAC name is 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol.

Molecular Properties

• Compound Name: 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol
• PubChem CID: 159974844
• Molecular Formula: C50H54N10O7S2
• Molecular Weight: 971.18 g/mol
• Exact Mass: 970.36
• IUPAC Name: 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol
• SMILES: CCC1CC(O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CCC1CC(OCc2ccc(OC)cc2)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12
• InChI: InChI=1S/C29H31N5O4S.C21H23N5O3S/c1-4-21-15-23(38-18-20-7-9-22(37-3)10-8-20)16-25(21)28-32-31-27-17-30-29-26(34(27)28)13-14-33(29)39(35,36)24-11-5-19(2)6-12-24;1-3-14-10-15(27)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)30(28,29)16-6-4-13(2)5-7-16/h5-14,17,21,23,25H,4,15-16,18H2,1-3H3;4-9,12,14-15,17,27H,3,10-11H2,1-2H3
• InChIKey: OFABHAGSEQZAIV-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 202.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	971.18
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol?

The IUPAC name of 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol (CID 159974844) is 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol.

What is the SMILES notation for 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol?

The canonical SMILES for 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol is CCC1CC(O)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.CCC1CC(OCc2ccc(OC)cc2)CC1c1nnc2cnc3c(ccn3S(=O)(=O)c3ccc(C)cc3)n12.

What is the InChIKey of 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol?

The InChIKey is OFABHAGSEQZAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4S.C21H23N5O3S/c1-4-21-15-23(38-18-20-7-9-22(37-3)10-8-20)16-25(21)28-32-31-27-17-30-29-26(34(27)28)13-14-33(29)39(35,36)24-11-5-19(2)6-12-24;1-3-14-10-15(27)11-17(14)20-24-23-19-12-22-21-18(26(19)20)8-9-25(21)30(28,29)16-6-4-13(2)5-7-16/h5-14,17,21,23,25H,4,15-16,18H2,1-3H3;4-9,12,14-15,17,27H,3,10-11H2,1-2H3.

What are the key properties of 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol?

12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol has a molecular weight of 971.18 g/mol, XLogP of 8.01, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-ethyl-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene;3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]cyclopentan-1-ol is sourced from PubChem (CID 159974844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).