5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine

C37H49BN2O2 — CID 123967415

IUPAC5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine
SMILESCC1CNC(C2=NC=C(c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4(CCCC4)CC5)cc3)C(C)CC2)C1
InChIInChI=1S/C37H49BN2O2/c1-24-21-33(39-22-24)32-16-9-25(2)30(23-40-32)27-12-10-26(11-13-27)28-14-15-31(38-41-35(3,4)36(5,6)42-38)29-17-20-37(34(28)29)18-7-8-19-37/h10-15,23-25,33,39H,7-9,16-22H2,1-6H3
InChIKeyZDMZCUGUIGTVLV-UHFFFAOYSA-N
MW564.62 g/mol
LogP7.62
Rot. Bonds4

About 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine

5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine (PubChem CID 123967415) has the molecular formula C37H49BN2O2 and a molecular weight of 564.62 g/mol. Its IUPAC name is 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine
PubChem CID123967415
Molecular FormulaC37H49BN2O2
Molecular Weight564.62 g/mol
Exact Mass564.39
IUPAC Name5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine
SMILESCC1CNC(C2=NC=C(c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4(CCCC4)CC5)cc3)C(C)CC2)C1
InChIInChI=1S/C37H49BN2O2/c1-24-21-33(39-22-24)32-16-9-25(2)30(23-40-32)27-12-10-26(11-13-27)28-14-15-31(38-41-35(3,4)36(5,6)42-38)29-17-20-37(34(28)29)18-7-8-19-37/h10-15,23-25,33,39H,7-9,16-22H2,1-6H3
InChIKeyZDMZCUGUIGTVLV-UHFFFAOYSA-N
XLogP7.62
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.62
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl (2S)-2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]phenyl]-3H-pyrrol-2-yl]pyrrolidine-1-carboxylate
CID 90181312
2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
CID 123441729
2-[(2S)-pyrrolidin-2-yl]-4-[6-[4-[2-[(2S)-pyrrolidin-2-yl]-3H-pyrrol-4-yl]phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrole
CID 157877359
2-pyrrolidin-2-yl-4-[6-[4-(2-pyrrolidin-2-yl-3H-pyrrol-4-yl)phenyl]-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]-3H-pyrrole
CID 160499253
2-[(2S)-4-methyl-2,5-dihydro-1H-pyrrol-2-yl]-4-[7-[4-[2-[(2S)-4-methyl-2,5-dihydro-1H-pyrrol-2-yl]-3H-pyrrol-4-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-3H-pyrrole
CID 161155782

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine?
The IUPAC name of 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine (CID 123967415) is 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine.
What is the SMILES notation for 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine?
The canonical SMILES for 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine is CC1CNC(C2=NC=C(c3ccc(-c4ccc(B5OC(C)(C)C(C)(C)O5)c5c4C4(CCCC4)CC5)cc3)C(C)CC2)C1.
What is the InChIKey of 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine?
The InChIKey is ZDMZCUGUIGTVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49BN2O2/c1-24-21-33(39-22-24)32-16-9-25(2)30(23-40-32)27-12-10-26(11-13-27)28-14-15-31(38-41-35(3,4)36(5,6)42-38)29-17-20-37(34(28)29)18-7-8-19-37/h10-15,23-25,33,39H,7-9,16-22H2,1-6H3.
What are the key properties of 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine?
5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine has a molecular weight of 564.62 g/mol, XLogP of 7.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine is sourced from PubChem (CID 123967415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).