methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate

C28H35Br2N3O4 — CID 166554757

IUPACmethyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N1CCN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1
InChIInChI=1S/C28H35Br2N3O4/c1-37-28(36)7-5-3-2-4-6-27(35)32-14-12-31(13-15-32)18-22(34)19-33-25-10-8-20(29)16-23(25)24-17-21(30)9-11-26(24)33/h8-11,16-17,22,34H,2-7,12-15,18-19H2,1H3/t22-/m1/s1
InChIKeyQWZAQNIOORBRJL-JOCHJYFZSA-N
MW637.41 g/mol
LogP5.34
Rot. Bonds11

About methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate

methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate (PubChem CID 166554757) has the molecular formula C28H35Br2N3O4 and a molecular weight of 637.41 g/mol. Its IUPAC name is methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate.

Molecular Properties

Compound Namemethyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate
PubChem CID166554757
Molecular FormulaC28H35Br2N3O4
Molecular Weight637.41 g/mol
Exact Mass635.10
IUPAC Namemethyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate
SMILESCOC(=O)CCCCCCC(=O)N1CCN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1
InChIInChI=1S/C28H35Br2N3O4/c1-37-28(36)7-5-3-2-4-6-27(35)32-14-12-31(13-15-32)18-22(34)19-33-25-10-8-20(29)16-23(25)24-17-21(30)9-11-26(24)33/h8-11,16-17,22,34H,2-7,12-15,18-19H2,1H3/t22-/m1/s1
InChIKeyQWZAQNIOORBRJL-JOCHJYFZSA-N
XLogP5.34
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.41
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate?
The IUPAC name of methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate (CID 166554757) is methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate.
What is the SMILES notation for methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate?
The canonical SMILES for methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate is COC(=O)CCCCCCC(=O)N1CCN(C[C@@H](O)Cn2c3ccc(Br)cc3c3cc(Br)ccc32)CC1.
What is the InChIKey of methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate?
The InChIKey is QWZAQNIOORBRJL-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H35Br2N3O4/c1-37-28(36)7-5-3-2-4-6-27(35)32-14-12-31(13-15-32)18-22(34)19-33-25-10-8-20(29)16-23(25)24-17-21(30)9-11-26(24)33/h8-11,16-17,22,34H,2-7,12-15,18-19H2,1H3/t22-/m1/s1.
What are the key properties of methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate?
methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate has a molecular weight of 637.41 g/mol, XLogP of 5.34, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[4-[(2R)-3-(3,6-dibromocarbazol-9-yl)-2-hydroxypropyl]piperazin-1-yl]-8-oxooctanoate is sourced from PubChem (CID 166554757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).