methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate

C28H26Br2ClN3O3 — CID 21308051

IUPACmethyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1CC(=O)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C28H26Br2ClN3O3/c1-37-28(36)22-15-32-7-4-17(22)12-24(35)34-8-5-16(6-9-34)26-25-18(11-21(31)13-23(25)30)2-3-19-10-20(29)14-33-27(19)26/h4,7,10-11,13-16,26H,2-3,5-6,8-9,12H2,1H3/t26-/m1/s1
InChIKeyAYWTYMYHSPCWEE-AREMUKBSSA-N
MW647.80 g/mol
LogP6.15
Rot. Bonds4

About methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate

methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate (PubChem CID 21308051) has the molecular formula C28H26Br2ClN3O3 and a molecular weight of 647.80 g/mol. Its IUPAC name is methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate
PubChem CID21308051
Molecular FormulaC28H26Br2ClN3O3
Molecular Weight647.80 g/mol
Exact Mass645.00
IUPAC Namemethyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cnccc1CC(=O)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1
InChIInChI=1S/C28H26Br2ClN3O3/c1-37-28(36)22-15-32-7-4-17(22)12-24(35)34-8-5-16(6-9-34)26-25-18(11-21(31)13-23(25)30)2-3-19-10-20(29)14-33-27(19)26/h4,7,10-11,13-16,26H,2-3,5-6,8-9,12H2,1H3/t26-/m1/s1
InChIKeyAYWTYMYHSPCWEE-AREMUKBSSA-N
XLogP6.15
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.80
LogP ≤ 56.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate?
The IUPAC name of methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate (CID 21308051) is methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate is COC(=O)c1cnccc1CC(=O)N1CCC([C@H]2c3ncc(Br)cc3CCc3cc(Cl)cc(Br)c32)CC1.
What is the InChIKey of methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate?
The InChIKey is AYWTYMYHSPCWEE-AREMUKBSSA-N. The full InChI is InChI=1S/C28H26Br2ClN3O3/c1-37-28(36)22-15-32-7-4-17(22)12-24(35)34-8-5-16(6-9-34)26-25-18(11-21(31)13-23(25)30)2-3-19-10-20(29)14-33-27(19)26/h4,7,10-11,13-16,26H,2-3,5-6,8-9,12H2,1H3/t26-/m1/s1.
What are the key properties of methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate?
methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate has a molecular weight of 647.80 g/mol, XLogP of 6.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[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]-2-oxoethyl]pyridine-3-carboxylate is sourced from PubChem (CID 21308051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).