1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol

C49H56ClN5O3 — CID 123494219

About 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol

1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol (PubChem CID 123494219) has the molecular formula C49H56ClN5O3 and a molecular weight of 798.47 g/mol. Its IUPAC name is 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol.

Molecular Properties

• Compound Name: 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol
• PubChem CID: 123494219
• Molecular Formula: C49H56ClN5O3
• Molecular Weight: 798.47 g/mol
• Exact Mass: 797.41
• IUPAC Name: 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol
• SMILES: Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(OCCN3C4CCC3c3c(n(CC(O)(c5ccncc5)C(C)C)c5ccc(Cl)cc35)C4)cc2)CC2CCC1N2C
• InChI: InChI=1S/C49H56ClN5O3/c1-30(2)49(57,33-18-20-51-21-19-33)29-55-41-15-9-34(50)25-39(41)47-43-17-11-36(27-45(47)55)53(43)22-23-58-37-12-7-32(8-13-37)48(4,56)28-54-40-14-6-31(3)24-38(40)46-42-16-10-35(52(42)5)26-44(46)54/h6-9,12-15,18-21,24-25,30,35-36,42-43,56-57H,10-11,16-17,22-23,26-29H2,1-5H3
• InChIKey: IGGNUMCJRZRAER-UHFFFAOYSA-N
• XLogP: 9.24
• TPSA: 78.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.47
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol?

The IUPAC name of 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol (CID 123494219) is 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol.

What is the SMILES notation for 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol?

The canonical SMILES for 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol is Cc1ccc2c(c1)c1c(n2CC(C)(O)c2ccc(OCCN3C4CCC3c3c(n(CC(O)(c5ccncc5)C(C)C)c5ccc(Cl)cc35)C4)cc2)CC2CCC1N2C.

What is the InChIKey of 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol?

The InChIKey is IGGNUMCJRZRAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H56ClN5O3/c1-30(2)49(57,33-18-20-51-21-19-33)29-55-41-15-9-34(50)25-39(41)47-43-17-11-36(27-45(47)55)53(43)22-23-58-37-12-7-32(8-13-37)48(4,56)28-54-40-14-6-31(3)24-38(40)46-42-16-10-35(52(42)5)26-44(46)54/h6-9,12-15,18-21,24-25,30,35-36,42-43,56-57H,10-11,16-17,22-23,26-29H2,1-5H3.

What are the key properties of 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol?

1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol has a molecular weight of 798.47 g/mol, XLogP of 9.24, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-chloro-15-[2-[4-[1-(5,15-dimethyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl)-2-hydroxypropan-2-yl]phenoxy]ethyl]-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-9-yl]-3-methyl-2-pyridin-4-ylbutan-2-ol is sourced from PubChem (CID 123494219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).