4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide

C23H28BrN3O — CID 27369685

IUPAC4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCN1CCCc2cc([C@H](CNC(=O)c3ccc(Br)cc3)N3CCCC3)ccc21
InChIInChI=1S/C23H28BrN3O/c1-26-12-4-5-18-15-19(8-11-21(18)26)22(27-13-2-3-14-27)16-25-23(28)17-6-9-20(24)10-7-17/h6-11,15,22H,2-5,12-14,16H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyITLMSURIFCNGNQ-QFIPXVFZSA-N
MW442.40 g/mol
LogP4.40
Rot. Bonds5

About 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide

4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 27369685) has the molecular formula C23H28BrN3O and a molecular weight of 442.40 g/mol. Its IUPAC name is 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID27369685
Molecular FormulaC23H28BrN3O
Molecular Weight442.40 g/mol
Exact Mass441.14
IUPAC Name4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
SMILESCN1CCCc2cc([C@H](CNC(=O)c3ccc(Br)cc3)N3CCCC3)ccc21
InChIInChI=1S/C23H28BrN3O/c1-26-12-4-5-18-15-19(8-11-21(18)26)22(27-13-2-3-14-27)16-25-23(28)17-6-9-20(24)10-7-17/h6-11,15,22H,2-5,12-14,16H2,1H3,(H,25,28)/t22-/m0/s1
InChIKeyITLMSURIFCNGNQ-QFIPXVFZSA-N
XLogP4.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-bromo-N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30575996
3,5-dimethyl-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 16802048
4-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577264
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 16802050
5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
CID 27369673
3-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]benzamide
CID 40948864
4-ethoxy-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 30577403
2-methyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]propanamide
CID 40948904
3,5-dimethoxy-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40890098
N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949352
N-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-4-(trifluoromethyl)benzamide
CID 30575872
4-tert-butyl-N-[(2S)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]benzamide
CID 30575716

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide (CID 27369685) is 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide is CN1CCCc2cc([C@H](CNC(=O)c3ccc(Br)cc3)N3CCCC3)ccc21.
What is the InChIKey of 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is ITLMSURIFCNGNQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C23H28BrN3O/c1-26-12-4-5-18-15-19(8-11-21(18)26)22(27-13-2-3-14-27)16-25-23(28)17-6-9-20(24)10-7-17/h6-11,15,22H,2-5,12-14,16H2,1H3,(H,25,28)/t22-/m0/s1.
What are the key properties of 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide?
4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 442.40 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 27369685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).