3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C34H43BrN4O3 — CID 170529536

IUPAC3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCc1c(Br)cccc1OC1CCC(CCCCN2CC[C@@H](c3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)C2)CC1
InChIInChI=1S/C34H43BrN4O3/c1-22-29(35)10-6-11-30(22)42-25-14-12-23(13-15-25)7-3-4-19-39-20-18-24(21-39)26-8-5-9-27-32(37-38(2)33(26)27)28-16-17-31(40)36-34(28)41/h5-6,8-11,23-25,28H,3-4,7,12-21H2,1-2H3,(H,36,40,41)/t23?,24-,25?,28?/m1/s1
InChIKeyOEPPSDPCUJTXNJ-HMPWWTIVSA-N
MW635.65 g/mol
LogP6.76
Rot. Bonds9

About 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 170529536) has the molecular formula C34H43BrN4O3 and a molecular weight of 635.65 g/mol. Its IUPAC name is 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID170529536
Molecular FormulaC34H43BrN4O3
Molecular Weight635.65 g/mol
Exact Mass634.25
IUPAC Name3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESCc1c(Br)cccc1OC1CCC(CCCCN2CC[C@@H](c3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)C2)CC1
InChIInChI=1S/C34H43BrN4O3/c1-22-29(35)10-6-11-30(22)42-25-14-12-23(13-15-25)7-3-4-19-39-20-18-24(21-39)26-8-5-9-27-32(37-38(2)33(26)27)28-16-17-31(40)36-34(28)41/h5-6,8-11,23-25,28H,3-4,7,12-21H2,1-2H3,(H,36,40,41)/t23?,24-,25?,28?/m1/s1
InChIKeyOEPPSDPCUJTXNJ-HMPWWTIVSA-N
XLogP6.76
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.65
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 170529536) is 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is Cc1c(Br)cccc1OC1CCC(CCCCN2CC[C@@H](c3cccc4c(C5CCC(=O)NC5=O)nn(C)c34)C2)CC1.
What is the InChIKey of 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is OEPPSDPCUJTXNJ-HMPWWTIVSA-N. The full InChI is InChI=1S/C34H43BrN4O3/c1-22-29(35)10-6-11-30(22)42-25-14-12-23(13-15-25)7-3-4-19-39-20-18-24(21-39)26-8-5-9-27-32(37-38(2)33(26)27)28-16-17-31(40)36-34(28)41/h5-6,8-11,23-25,28H,3-4,7,12-21H2,1-2H3,(H,36,40,41)/t23?,24-,25?,28?/m1/s1.
What are the key properties of 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 635.65 g/mol, XLogP of 6.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[(3S)-1-[4-[4-(3-bromo-2-methylphenoxy)cyclohexyl]butyl]pyrrolidin-3-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 170529536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).