5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide

C21H26BrN3O2 — CID 27369673

IUPAC5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
SMILESCN1CCCc2cc([C@@H](CNC(=O)c3ccc(Br)o3)N3CCCC3)ccc21
InChIInChI=1S/C21H26BrN3O2/c1-24-10-4-5-15-13-16(6-7-17(15)24)18(25-11-2-3-12-25)14-23-21(26)19-8-9-20(22)27-19/h6-9,13,18H,2-5,10-12,14H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeySQQVOMVNGFTAFC-GOSISDBHSA-N
MW432.36 g/mol
LogP3.99
Rot. Bonds5

About 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide

5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide (PubChem CID 27369673) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
PubChem CID27369673
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
SMILESCN1CCCc2cc([C@@H](CNC(=O)c3ccc(Br)o3)N3CCCC3)ccc21
InChIInChI=1S/C21H26BrN3O2/c1-24-10-4-5-15-13-16(6-7-17(15)24)18(25-11-2-3-12-25)14-23-21(26)19-8-9-20(22)27-19/h6-9,13,18H,2-5,10-12,14H2,1H3,(H,23,26)/t18-/m1/s1
InChIKeySQQVOMVNGFTAFC-GOSISDBHSA-N
XLogP3.99
TPSA48.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]furan-2-carboxamide
CID 20934532
5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-morpholin-4-ylethyl]furan-2-carboxamide
CID 27369839
4-bromo-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 27369685
5-bromo-N-[(2R)-2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide
CID 35341949
3,5-dimethyl-N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 16802048
5-bromo-N-[(2R)-2-(dimethylamino)-2-(1-methyl-2,3-dihydroindol-5-yl)ethyl]furan-2-carboxamide
CID 40890080
2-methyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]propanamide
CID 40948904
N-[2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]-1,3-benzodioxole-5-carboxamide
CID 16802050
N'-tert-butyl-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949352
3-chloro-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]benzamide
CID 40948864
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948017
N'-(3,5-dimethylphenyl)-N-[(2R)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-piperidin-1-ylethyl]oxamide
CID 40949093

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide?
The IUPAC name of 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide (CID 27369673) is 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide.
What is the SMILES notation for 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide?
The canonical SMILES for 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide is CN1CCCc2cc([C@@H](CNC(=O)c3ccc(Br)o3)N3CCCC3)ccc21.
What is the InChIKey of 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide?
The InChIKey is SQQVOMVNGFTAFC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-24-10-4-5-15-13-16(6-7-17(15)24)18(25-11-2-3-12-25)14-23-21(26)19-8-9-20(22)27-19/h6-9,13,18H,2-5,10-12,14H2,1H3,(H,23,26)/t18-/m1/s1.
What are the key properties of 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide?
5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide has a molecular weight of 432.36 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]furan-2-carboxamide is sourced from PubChem (CID 27369673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).