(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

C25H31ClN4O3 — CID 24856462

IUPAC(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
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)N(C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H31ClN4O3/c1-28-12-10-17-4-7-20(14-18(17)11-13-28)27-24(31)23-15-22(33-3)16-30(23)25(32)29(2)21-8-5-19(26)6-9-21/h4-9,14,22-23H,10-13,15-16H2,1-3H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyMIJQKXJSINANGJ-DHIUTWEWSA-N
MW471.00 g/mol
LogP3.65
Rot. Bonds4

About (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

(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 (PubChem CID 24856462) has the molecular formula C25H31ClN4O3 and a molecular weight of 471.00 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID24856462
Molecular FormulaC25H31ClN4O3
Molecular Weight471.00 g/mol
Exact Mass470.21
IUPAC Name(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
SMILESCO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)N(C)c2ccc(Cl)cc2)C1
InChIInChI=1S/C25H31ClN4O3/c1-28-12-10-17-4-7-20(14-18(17)11-13-28)27-24(31)23-15-22(33-3)16-30(23)25(32)29(2)21-8-5-19(26)6-9-21/h4-9,14,22-23H,10-13,15-16H2,1-3H3,(H,27,31)/t22-,23-/m1/s1
InChIKeyMIJQKXJSINANGJ-DHIUTWEWSA-N
XLogP3.65
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.00
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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)-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
CID 89337005
CID 89337005
CID 89337135
CID 89337135
CID 89337000
CID 89337000
(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)-4-methoxy-N-(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)pyrrolidine-2-carboxamide
CID 68643691
(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
(2S,4S)-N-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)-4-phenoxy-1-prop-2-enoylpyrrolidine-2-carboxamide
CID 172887192
1-N-(4-chlorophenyl)-2-N-[2-fluoro-4-(2-oxopyrrolidin-1-yl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
CID 21026057

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@H]1C[C@H](C(=O)Nc2ccc3c(c2)CCN(C)CC3)N(C(=O)N(C)c2ccc(Cl)cc2)C1.
What is the InChIKey of (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?
The InChIKey is MIJQKXJSINANGJ-DHIUTWEWSA-N. The full InChI is InChI=1S/C25H31ClN4O3/c1-28-12-10-17-4-7-20(14-18(17)11-13-28)27-24(31)23-15-22(33-3)16-30(23)25(32)29(2)21-8-5-19(26)6-9-21/h4-9,14,22-23H,10-13,15-16H2,1-3H3,(H,27,31)/t22-,23-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 471.00 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 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-1-N-methyl-2-N-(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)pyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 24856462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).