[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone

C26H29Br2ClN2O3 — CID 10304401

About [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone

[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone (PubChem CID 10304401) has the molecular formula C26H29Br2ClN2O3 and a molecular weight of 612.79 g/mol. Its IUPAC name is [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone.

Molecular Properties

• Compound Name: [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone
• PubChem CID: 10304401
• Molecular Formula: C26H29Br2ClN2O3
• Molecular Weight: 612.79 g/mol
• Exact Mass: 610.02
• IUPAC Name: [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone
• SMILES: O=C(C1CC(O)CC(O)C1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
• InChI: InChI=1S/C26H29Br2ClN2O3/c27-18-7-16-2-1-15-8-19(29)11-22(28)23(15)24(25(16)30-13-18)14-3-5-31(6-4-14)26(34)17-9-20(32)12-21(33)10-17/h7-8,11,13-14,17,20-21,24,32-33H,1-6,9-10,12H2/t17?,20?,21?,24-/m1/s1
• InChIKey: UZKIVCZANXDFGI-JGKGTHMRSA-N
• XLogP: 5.25
• TPSA: 73.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.79
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone?

The IUPAC name of [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone (CID 10304401) is [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone.

What is the SMILES notation for [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone?

The canonical SMILES for [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone is O=C(C1CC(O)CC(O)C1)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.

What is the InChIKey of [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone?

The InChIKey is UZKIVCZANXDFGI-JGKGTHMRSA-N. The full InChI is InChI=1S/C26H29Br2ClN2O3/c27-18-7-16-2-1-15-8-19(29)11-22(28)23(15)24(25(16)30-13-18)14-3-5-31(6-4-14)26(34)17-9-20(32)12-21(33)10-17/h7-8,11,13-14,17,20-21,24,32-33H,1-6,9-10,12H2/t17?,20?,21?,24-/m1/s1.

What are the key properties of [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone?

[4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone has a molecular weight of 612.79 g/mol, XLogP of 5.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2R)-6,15-dibromo-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-yl]piperidin-1-yl]-(3,5-dihydroxycyclohexyl)methanone is sourced from PubChem (CID 10304401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).