(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide

C24H36ClN3O — CID 162646372

IUPAC(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CN(CCC2CCC(NC(=O)[C@@H]3CCCN3)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C24H36ClN3O/c1-17-16-28(14-11-19-6-7-20(25)15-22(17)19)13-10-18-4-8-21(9-5-18)27-24(29)23-3-2-12-26-23/h6-7,15,17-18,21,23,26H,2-5,8-14,16H2,1H3,(H,27,29)/t17-,18?,21?,23-/m0/s1
InChIKeyXWSSRMXCAFXSRM-QLTWEHPCSA-N
MW418.03 g/mol
LogP4.12
Rot. Bonds5

About (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide

(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide (PubChem CID 162646372) has the molecular formula C24H36ClN3O and a molecular weight of 418.03 g/mol. Its IUPAC name is (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide
PubChem CID162646372
Molecular FormulaC24H36ClN3O
Molecular Weight418.03 g/mol
Exact Mass417.25
IUPAC Name(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide
SMILESC[C@H]1CN(CCC2CCC(NC(=O)[C@@H]3CCCN3)CC2)CCc2ccc(Cl)cc21
InChIInChI=1S/C24H36ClN3O/c1-17-16-28(14-11-19-6-7-20(25)15-22(17)19)13-10-18-4-8-21(9-5-18)27-24(29)23-3-2-12-26-23/h6-7,15,17-18,21,23,26H,2-5,8-14,16H2,1H3,(H,27,29)/t17-,18?,21?,23-/m0/s1
InChIKeyXWSSRMXCAFXSRM-QLTWEHPCSA-N
XLogP4.12
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.03
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2~{s})-~{n}-[[2-(Aminomethyl)-5-Chloranyl-Phenyl]methyl]-1-[(2~{r})-2-Azanyl-3-Cyclohexyl-Propanoyl]pyrrolidine-2-Carboxamide
CID 129012068
m-Chlorobenzylamide, 7
CID 44237086
N-(3-chlorobenzyl)-1-(4-methylpentanoyl)-L-prolinamide
CID 42615253
3-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]-1,1-dimethylurea
CID 162677036
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-4-methylpentanamide
CID 24758045
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]cyclopentanecarboxamide
CID 24758047
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclohexylacetamide
CID 24758295
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-3-(2-methylphenyl)propanamide
CID 24758299
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-2-cyclopentylacetamide
CID 24758406
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-aminomethyl-5-chloro-benzylamide
CID 44344125
(S)-1-((R)-2-Amino-3-phenyl-propionyl)-pyrrolidine-2-carboxylic acid 2-(2-amino-ethyl)-5-chloro-benzylamide
CID 44344185
D-leucyl-N-(3-chlorobenzyl)-L-prolinamide
CID 25113127

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide (CID 162646372) is (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide is C[C@H]1CN(CCC2CCC(NC(=O)[C@@H]3CCCN3)CC2)CCc2ccc(Cl)cc21.
What is the InChIKey of (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide?
The InChIKey is XWSSRMXCAFXSRM-QLTWEHPCSA-N. The full InChI is InChI=1S/C24H36ClN3O/c1-17-16-28(14-11-19-6-7-20(25)15-22(17)19)13-10-18-4-8-21(9-5-18)27-24(29)23-3-2-12-26-23/h6-7,15,17-18,21,23,26H,2-5,8-14,16H2,1H3,(H,27,29)/t17-,18?,21?,23-/m0/s1.
What are the key properties of (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide?
(2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide has a molecular weight of 418.03 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-[(5R)-7-chloro-5-methyl-1,2,4,5-tetrahydro-3-benzazepin-3-yl]ethyl]cyclohexyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162646372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).