(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide

C24H29ClN4O3 — CID 16722214

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H29ClN4O3/c1-28-11-9-16-3-6-20(13-17(16)10-12-28)26-23(30)22-14-21(32-2)15-29(22)24(31)27-19-7-4-18(25)5-8-19/h3-8,13,21-22H,9-12,14-15H2,1-2H3,(H,26,30)(H,27,31)/t21-,22-/m1/s1
InChIKeyUCHUBJHHSKGUPE-FGZHOGPDSA-N
MW456.97 g/mol
LogP3.63
Rot. Bonds4

About (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide (PubChem CID 16722214) has the molecular formula C24H29ClN4O3 and a molecular weight of 456.97 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
PubChem CID16722214
Molecular FormulaC24H29ClN4O3
Molecular Weight456.97 g/mol
Exact Mass456.19
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H29ClN4O3/c1-28-11-9-16-3-6-20(13-17(16)10-12-28)26-23(30)22-14-21(32-2)15-29(22)24(31)27-19-7-4-18(25)5-8-19/h3-8,13,21-22H,9-12,14-15H2,1-2H3,(H,26,30)(H,27,31)/t21-,22-/m1/s1
InChIKeyUCHUBJHHSKGUPE-FGZHOGPDSA-N
XLogP3.63
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.97
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-5-methylidene-2,4-dihydro-1H-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526113
(2R,4R)-1-N-(5-chloro-2-pyridinyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24857779
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 24856462
CID 89337005
CID 89337005
CID 89337135
CID 89337135
CID 89337000
CID 89337000
(2R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(3-methylspiro[2,5-dihydro-1H-3-benzazepine-4,1'-cyclopropane]-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526129
(2R,4R)-1-N-(4-bromophenyl)-2-N-[(1S)-1,2-dimethyl-3,4-dihydro-1H-isoquinolin-6-yl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 59511994
(2R)-1-N-(4-chlorophenyl)-4-methoxy-2-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide
CID 143526130
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(4-pyrazol-1-ylphenyl)pyrrolidine-1,2-dicarboxamide
CID 58619630
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057
(2R,4R)-1-N-(4-bromophenyl)-4-methoxy-2-N-(2-methyl-3-methylidene-1,4-dihydroisoquinolin-6-yl)pyrrolidine-1,2-dicarboxamide
CID 70309382

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide (CID 16722214) is (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide is CO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide?
The InChIKey is UCHUBJHHSKGUPE-FGZHOGPDSA-N. The full InChI is InChI=1S/C24H29ClN4O3/c1-28-11-9-16-3-6-20(13-17(16)10-12-28)26-23(30)22-14-21(32-2)15-29(22)24(31)27-19-7-4-18(25)5-8-19/h3-8,13,21-22H,9-12,14-15H2,1-2H3,(H,26,30)(H,27,31)/t21-,22-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide has a molecular weight of 456.97 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-chlorophenyl)-4-methoxy-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 16722214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).